(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-amino-4-carboxybutanamido]acetamido}-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-hydroxybutanamido]propanamido]-3-methylpentanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]-3-methylpentanamido]-3-hydroxypropanamido]-4-methylpentanamido]-4-methylpentanamido]hexanamido]pentanedioic acid

• ChemBase ID: 106603
• Molecular Formular: C76H132N20O26
• Molecular Mass: 1741.97968
• Monoisotopic Mass: 1740.96216444
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)N)CO)C)CCCNC(=N)N)CCC(=O)O)CO)CC(C)C)CC(C)C
• InChI: InChI=1S/C76H132N20O26/c1-13-39(9)58(93-61(107)41(11)83-73(119)60(42(12)99)95-69(115)51(35-98)90-70(116)52-21-18-30-96(52)74(120)57(38(7)8)92-53(100)33-82-62(108)43(78)22-25-54(101)102)71(117)86-45(20-17-29-81-76(79)80)63(109)85-46(23-26-55(103)104)65(111)94-59(40(10)14-2)72(118)91-50(34-97)68(114)89-49(32-37(5)6)67(113)88-48(31-36(3)4)66(112)84-44(19-15-16-28-77)64(110)87-47(75(121)122)24-27-56(105)106/h36-52,57-60,97-99H,13-35,77-78H2,1-12H3,(H,82,108)(H,83,119)(H,84,112)(H,85,109)(H,86,117)(H,87,110)(H,88,113)(H,89,114)(H,90,116)(H,91,118)(H,92,100)(H,93,107)(H,94,111)(H,95,115)(H,101,102)(H,103,104)(H,105,106)(H,121,122)(H4,79,80,81)/t39-,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,57-,58-,59-,60-/m0/s1
• InChIKey: JCXVGSUDEJTPFS-IVBRFITJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-amino-4-carboxybutanamido]acetamido}-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-hydroxybutanamido]propanamido]-3-methylpentanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]-3-methylpentanamido]-3-hydroxypropanamido]-4-methylpentanamido]-4-methylpentanamido]hexanamido]pentanedioic acid
• IUPAC Traditional name: (2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-amino-4-carboxybutanamido]acetamido}-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-hydroxybutanamido]propanamido]-3-methylpentanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]-3-methylpentanamido]-3-hydroxypropanamido]-4-methylpentanamido]-4-methylpentanamido]hexanamido]pentanedioic acid
• Synonyms: EGVPSTAIREISLLKE; EGVPSTAIREISLLKE p34cdc2 PEPTIDE (PSTAIR)

Database IDs

• PubChem SID: 162105545
• PubChem CID: 25079031

CALCULATED PROPERTIES

• Acid pKa: 2.8996668
• H Acceptors: 31
• H Donor: 26
• LogD (pH = 5.5): -15.180687
• LogD (pH = 7.4): -16.96226
• Log P: -14.1847725
• Molar Refractivity: 438.8486 cm^3
• Polarizability: 168.89165 Å^3
• Polar Surface Area: 751.54 Å^2
• Rotatable Bonds: 59
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 03PKS039

p34cdc2 PEPTIDE (PSTAIR)