(2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(7S,10S,13R,19R,22S,25S,28R,31S,34S)-13-(4-aminobutyl)-19-benzyl-22,31-bis[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-ylmethyl)-28-methyl-4,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-34-phenyl-5,8,11,14,17,20,23,26,29,32,35,40-dodecazatricyclo[23.13.6.13,37]pentatetraconta-1,3(45),37-triene-7-carbonyl]amino]butanediamide

C88H112N24O22 — CID 170451985

About (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(7S,10S,13R,19R,22S,25S,28R,31S,34S)-13-(4-aminobutyl)-19-benzyl-22,31-bis[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-ylmethyl)-28-methyl-4,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-34-phenyl-5,8,11,14,17,20,23,26,29,32,35,40-dodecazatricyclo[23.13.6.13,37]pentatetraconta-1,3(45),37-triene-7-carbonyl]amino]butanediamide

(2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(7S,10S,13R,19R,22S,25S,28R,31S,34S)-13-(4-aminobutyl)-19-benzyl-22,31-bis[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-ylmethyl)-28-methyl-4,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-34-phenyl-5,8,11,14,17,20,23,26,29,32,35,40-dodecazatricyclo[23.13.6.13,37]pentatetraconta-1,3(45),37-triene-7-carbonyl]amino]butanediamide (PubChem CID 170451985) has the molecular formula C88H112N24O22 and a molecular weight of 1858.01 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(7S,10S,13R,19R,22S,25S,28R,31S,34S)-13-(4-aminobutyl)-19-benzyl-22,31-bis[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-ylmethyl)-28-methyl-4,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-34-phenyl-5,8,11,14,17,20,23,26,29,32,35,40-dodecazatricyclo[23.13.6.13,37]pentatetraconta-1,3(45),37-triene-7-carbonyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(7S,10S,13R,19R,22S,25S,28R,31S,34S)-13-(4-aminobutyl)-19-benzyl-22,31-bis[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-ylmethyl)-28-methyl-4,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-34-phenyl-5,8,11,14,17,20,23,26,29,32,35,40-dodecazatricyclo[23.13.6.13,37]pentatetraconta-1,3(45),37-triene-7-carbonyl]amino]butanediamide
• PubChem CID: 170451985
• Molecular Formula: C88H112N24O22
• Molecular Weight: 1858.01 g/mol
• Exact Mass: 1856.84
• IUPAC Name: (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(7S,10S,13R,19R,22S,25S,28R,31S,34S)-13-(4-aminobutyl)-19-benzyl-22,31-bis[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-ylmethyl)-28-methyl-4,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-34-phenyl-5,8,11,14,17,20,23,26,29,32,35,40-dodecazatricyclo[23.13.6.13,37]pentatetraconta-1,3(45),37-triene-7-carbonyl]amino]butanediamide
• SMILES: C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](c2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCNC3=O)NC1=O
• InChI: InChI=1S/C88H112N24O22/c1-46-74(120)103-59-20-10-13-31-96-75(121)51-35-52(37-53(36-51)77(123)112-72(50-16-6-3-7-17-50)88(134)110-61(81(127)100-46)33-48-21-25-55(113)26-22-48)76(122)97-43-67(87(133)109-66(41-70(93)117)86(132)108-65(40-69(92)116)85(131)107-64(39-68(91)115)84(130)102-57(73(94)119)18-8-11-29-89)111-83(129)63(38-54-42-95-45-99-54)106-79(125)58(19-9-12-30-90)101-71(118)44-98-78(124)60(32-47-14-4-2-5-15-47)104-82(128)62(105-80(59)126)34-49-23-27-56(114)28-24-49/h2-7,14-17,21-28,35-37,42,45-46,57-67,72,113-114H,8-13,18-20,29-34,38-41,43-44,89-90H2,1H3,(H2,91,115)(H2,92,116)(H2,93,117)(H2,94,119)(H,95,99)(H,96,121)(H,97,122)(H,98,124)(H,100,127)(H,101,118)(H,102,130)(H,103,120)(H,104,128)(H,105,126)(H,106,125)(H,107,131)(H,108,132)(H,109,133)(H,110,134)(H,111,129)(H,112,123)/t46-,57+,58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,72+/m1/s1
• InChIKey: RCZAOBYYMDTGET-SXBXHSDDSA-N
• XLogP: -6.76
• TPSA: 759.14 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 25
• Rotatable Bonds: 32
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1858.01
LogP ≤ 5	-6.76
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(7S,10S,13R,19R,22S,25S,28R,31S,34S)-13-(4-aminobutyl)-19-benzyl-22,31-bis[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-ylmethyl)-28-methyl-4,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-34-phenyl-5,8,11,14,17,20,23,26,29,32,35,40-dodecazatricyclo[23.13.6.13,37]pentatetraconta-1,3(45),37-triene-7-carbonyl]amino]butanediamide?

The IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(7S,10S,13R,19R,22S,25S,28R,31S,34S)-13-(4-aminobutyl)-19-benzyl-22,31-bis[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-ylmethyl)-28-methyl-4,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-34-phenyl-5,8,11,14,17,20,23,26,29,32,35,40-dodecazatricyclo[23.13.6.13,37]pentatetraconta-1,3(45),37-triene-7-carbonyl]amino]butanediamide (CID 170451985) is (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(7S,10S,13R,19R,22S,25S,28R,31S,34S)-13-(4-aminobutyl)-19-benzyl-22,31-bis[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-ylmethyl)-28-methyl-4,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-34-phenyl-5,8,11,14,17,20,23,26,29,32,35,40-dodecazatricyclo[23.13.6.13,37]pentatetraconta-1,3(45),37-triene-7-carbonyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(7S,10S,13R,19R,22S,25S,28R,31S,34S)-13-(4-aminobutyl)-19-benzyl-22,31-bis[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-ylmethyl)-28-methyl-4,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-34-phenyl-5,8,11,14,17,20,23,26,29,32,35,40-dodecazatricyclo[23.13.6.13,37]pentatetraconta-1,3(45),37-triene-7-carbonyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(7S,10S,13R,19R,22S,25S,28R,31S,34S)-13-(4-aminobutyl)-19-benzyl-22,31-bis[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-ylmethyl)-28-methyl-4,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-34-phenyl-5,8,11,14,17,20,23,26,29,32,35,40-dodecazatricyclo[23.13.6.13,37]pentatetraconta-1,3(45),37-triene-7-carbonyl]amino]butanediamide is C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](c2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCNC3=O)NC1=O.

What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(7S,10S,13R,19R,22S,25S,28R,31S,34S)-13-(4-aminobutyl)-19-benzyl-22,31-bis[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-ylmethyl)-28-methyl-4,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-34-phenyl-5,8,11,14,17,20,23,26,29,32,35,40-dodecazatricyclo[23.13.6.13,37]pentatetraconta-1,3(45),37-triene-7-carbonyl]amino]butanediamide?

The InChIKey is RCZAOBYYMDTGET-SXBXHSDDSA-N. The full InChI is InChI=1S/C88H112N24O22/c1-46-74(120)103-59-20-10-13-31-96-75(121)51-35-52(37-53(36-51)77(123)112-72(50-16-6-3-7-17-50)88(134)110-61(81(127)100-46)33-48-21-25-55(113)26-22-48)76(122)97-43-67(87(133)109-66(41-70(93)117)86(132)108-65(40-69(92)116)85(131)107-64(39-68(91)115)84(130)102-57(73(94)119)18-8-11-29-89)111-83(129)63(38-54-42-95-45-99-54)106-79(125)58(19-9-12-30-90)101-71(118)44-98-78(124)60(32-47-14-4-2-5-15-47)104-82(128)62(105-80(59)126)34-49-23-27-56(114)28-24-49/h2-7,14-17,21-28,35-37,42,45-46,57-67,72,113-114H,8-13,18-20,29-34,38-41,43-44,89-90H2,1H3,(H2,91,115)(H2,92,116)(H2,93,117)(H2,94,119)(H,95,99)(H,96,121)(H,97,122)(H,98,124)(H,100,127)(H,101,118)(H,102,130)(H,103,120)(H,104,128)(H,105,126)(H,106,125)(H,107,131)(H,108,132)(H,109,133)(H,110,134)(H,111,129)(H,112,123)/t46-,57+,58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,72+/m1/s1.

What are the key properties of (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(7S,10S,13R,19R,22S,25S,28R,31S,34S)-13-(4-aminobutyl)-19-benzyl-22,31-bis[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-ylmethyl)-28-methyl-4,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-34-phenyl-5,8,11,14,17,20,23,26,29,32,35,40-dodecazatricyclo[23.13.6.13,37]pentatetraconta-1,3(45),37-triene-7-carbonyl]amino]butanediamide?

(2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(7S,10S,13R,19R,22S,25S,28R,31S,34S)-13-(4-aminobutyl)-19-benzyl-22,31-bis[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-ylmethyl)-28-methyl-4,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-34-phenyl-5,8,11,14,17,20,23,26,29,32,35,40-dodecazatricyclo[23.13.6.13,37]pentatetraconta-1,3(45),37-triene-7-carbonyl]amino]butanediamide has a molecular weight of 1858.01 g/mol, XLogP of -6.76, 32 rotatable bonds, 25 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(7S,10S,13R,19R,22S,25S,28R,31S,34S)-13-(4-aminobutyl)-19-benzyl-22,31-bis[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-ylmethyl)-28-methyl-4,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-34-phenyl-5,8,11,14,17,20,23,26,29,32,35,40-dodecazatricyclo[23.13.6.13,37]pentatetraconta-1,3(45),37-triene-7-carbonyl]amino]butanediamide is sourced from PubChem (CID 170451985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).