(2S)-2-{6-amino-2-[(2S)-2-{2-[(2R)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-(2-{6-amino-2-[(2R)-6-amino-2-{2-[(2R)-2-amino-3-hydroxybutanamido]-4-carboxybutanamido}hexanamido]hexanamido}-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-4-carboxybutanamido]-3-hydroxybutanamido}-3-methylbutanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido}-4-carboxybutanamido]hexanamido}pentanedioic acid

• ChemBase ID: 192828
• Molecular Formular: C74H132N26O27
• Molecular Mass: 1817.99788
• Monoisotopic Mass: 1816.97552309
• SMILES: C(=O)(C(NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C(NC(=O)C(NC(=O)[C@H](NC(=O)C(NC(=O)[C@@H](C(O)C)N)CCC(=O)O)CCCCN)CCCCN)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)O)C(O)C)N[C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)O)CCC(=O)O)CCCCN)CCC(=O)O)CCCNC(=N)N)CCC(=O)O)C(C)C
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)O)CCC(=O)O)CCCCN)CCC(=O)O)CCCNC(=N)N)CCC(=O)O)C(C)C)C(O)C)CCC(=O)O)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@H](NC(=O)C(NC(=O)[C@@H](C(O)C)N)CCC(=O)O)CCCCN
• InChI: InChI=1S/C74H132N26O27/c1-36(2)56(69(124)97-47(22-27-52(107)108)66(121)93-44(19-13-35-87-74(83)84)61(116)94-45(20-25-50(103)104)64(119)90-41(16-7-10-32-77)63(118)98-49(71(126)127)24-29-54(111)112)99-70(125)57(38(4)102)100-67(122)48(23-28-53(109)110)95-62(117)43(18-12-34-86-73(81)82)92-60(115)42(17-11-33-85-72(79)80)91-59(114)39(14-5-8-30-75)88-58(113)40(15-6-9-31-76)89-65(120)46(21-26-51(105)106)96-68(123)55(78)37(3)101/h36-49,55-57,101-102H,5-35,75-78H2,1-4H3,(H,88,113)(H,89,120)(H,90,119)(H,91,114)(H,92,115)(H,93,121)(H,94,116)(H,95,117)(H,96,123)(H,97,124)(H,98,118)(H,99,125)(H,100,122)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,126,127)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t37?,38?,39?,40-,41?,42?,43+,44?,45+,46?,47-,48-,49+,55-,56-,57?/m1/s1
• InChIKey: HTQONPPEZULJKY-CXRHXLISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{6-amino-2-[(2S)-2-{2-[(2R)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-(2-{6-amino-2-[(2R)-6-amino-2-{2-[(2R)-2-amino-3-hydroxybutanamido]-4-carboxybutanamido}hexanamido]hexanamido}-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-4-carboxybutanamido]-3-hydroxybutanamido}-3-methylbutanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido}-4-carboxybutanamido]hexanamido}pentanedioic acid
• IUPAC Traditional name: (2S)-2-{6-amino-2-[(2S)-2-{2-[(2R)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-(2-{6-amino-2-[(2R)-6-amino-2-{2-[(2R)-2-amino-3-hydroxybutanamido]-4-carboxybutanamido}hexanamido]hexanamido}-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-4-carboxybutanamido]-3-hydroxybutanamido}-3-methylbutanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido}-4-carboxybutanamido]hexanamido}pentanedioic acid

Database IDs

• PubChem SID: 164248738
• PubChem CID: 25075953

CALCULATED PROPERTIES

• Acid pKa: 2.816171
• H Acceptors: 40
• H Donor: 34
• LogD (pH = 5.5): -20.606766
• LogD (pH = 7.4): -24.014797
• Log P: -18.26258
• Molar Refractivity: 472.4501 cm^3
• Polarizability: 173.19734 Å^3
• Polar Surface Area: 932.34 Å^2
• Rotatable Bonds: 69
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds