(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2,6-diaminohexanamido]pentanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-hydroxypropanamido]-4-carbamoylbutanamido]hexanamido]-5-carbamimidamidopentanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-sulfanylpropanamido]acetamido}-5-carbamimidamidopentanamido]butanedioic acid

• ChemBase ID: 106608
• Molecular Formular: C79H131N31O25S
• Molecular Mass: 1947.14314
• Monoisotopic Mass: 1945.96530985
• SMILES: NCCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CCCNC(=N)N)CS)CC(=O)N)CO)Cc1ccccc1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)N)CCCNC(=N)N)CC(=O)N)CO)CCC(=O)N
• InChI: InChI=1S/C79H131N31O25S/c80-24-6-4-15-41(82)62(120)99-44(18-9-27-93-78(88)89)66(124)105-49(33-58(85)115)75(133)109-29-11-20-54(109)72(130)96-36-60(117)98-51(37-111)70(128)102-46(22-23-56(83)113)68(126)100-43(16-5-7-25-81)65(123)101-45(19-10-28-94-79(90)91)67(125)104-48(31-40-13-2-1-3-14-40)74(132)110-30-12-21-55(110)73(131)107-52(38-112)71(129)103-47(32-57(84)114)69(127)108-53(39-136)63(121)95-35-59(116)97-42(17-8-26-92-77(86)87)64(122)106-50(76(134)135)34-61(118)119/h1-3,13-14,41-55,111-112,136H,4-12,15-39,80-82H2,(H2,83,113)(H2,84,114)(H2,85,115)(H,95,121)(H,96,130)(H,97,116)(H,98,117)(H,99,120)(H,100,126)(H,101,123)(H,102,128)(H,103,129)(H,104,125)(H,105,124)(H,106,122)(H,107,131)(H,108,127)(H,118,119)(H,134,135)(H4,86,87,92)(H4,88,89,93)(H4,90,91,94)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
• InChIKey: LZOBPNWVDGTPDV-PKQBMPBTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2,6-diaminohexanamido]pentanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-hydroxypropanamido]-4-carbamoylbutanamido]hexanamido]-5-carbamimidamidopentanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-sulfanylpropanamido]acetamido}-5-carbamimidamidopentanamido]butanedioic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2,6-diaminohexanamido]pentanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-hydroxypropanamido]-4-carbamoylbutanamido]hexanamido]-5-carbamimidamidopentanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-sulfanylpropanamido]acetamido}-5-carbamimidamidopentanamido]butanedioic acid
• Synonyms: KRNPGSQKRFPSNCGRD; KRNPGSQKRFPSNCGRD PHOSPHORYLASE KINASE b-SUBUNIT FRAGMENT

Database IDs

• PubChem SID: 162105547
• PubChem CID: 25108767

CALCULATED PROPERTIES

• Acid pKa: 3.2054534
• H Acceptors: 37
• H Donor: 34
• LogD (pH = 5.5): -32.157455
• LogD (pH = 7.4): -29.52999
• Log P: -21.6013
• Molar Refractivity: 508.3438 cm^3
• Polarizability: 186.18166 Å^3
• Polar Surface Area: 956.11 Å^2
• Rotatable Bonds: 65
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 03PKS066

PHOSPHORYLASE KINASE b-SUBUNIT FRAGMENT