2-[(2S,5R,11S)-11-(5-amino-5-iminopentyl)-8-[4-[[1-[[4-[(3R)-3-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptanoyl]cyclohexyl]methyl]-2,5-dioxopyrrol-3-yl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C85H133N21O27 — CID 162302884

About 2-[(2S,5R,11S)-11-(5-amino-5-iminopentyl)-8-[4-[[1-[[4-[(3R)-3-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptanoyl]cyclohexyl]methyl]-2,5-dioxopyrrol-3-yl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,11S)-11-(5-amino-5-iminopentyl)-8-[4-[[1-[[4-[(3R)-3-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptanoyl]cyclohexyl]methyl]-2,5-dioxopyrrol-3-yl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 162302884) has the molecular formula C85H133N21O27 and a molecular weight of 1881.12 g/mol. Its IUPAC name is 2-[(2S,5R,11S)-11-(5-amino-5-iminopentyl)-8-[4-[[1-[[4-[(3R)-3-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptanoyl]cyclohexyl]methyl]-2,5-dioxopyrrol-3-yl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,11S)-11-(5-amino-5-iminopentyl)-8-[4-[[1-[[4-[(3R)-3-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptanoyl]cyclohexyl]methyl]-2,5-dioxopyrrol-3-yl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 162302884
• Molecular Formula: C85H133N21O27
• Molecular Weight: 1881.12 g/mol
• Exact Mass: 1879.97
• IUPAC Name: 2-[(2S,5R,11S)-11-(5-amino-5-iminopentyl)-8-[4-[[1-[[4-[(3R)-3-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptanoyl]cyclohexyl]methyl]-2,5-dioxopyrrol-3-yl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: [H]/N=C(\N)CCCC[C@@H]1NC(=O)C(CCCCNC2=CC(=O)N(CC3CCC(C(=O)C[C@@H](CCCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C(=O)N[C@@H](CCCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C(N)=O)CC3)C2=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C85H133N21O27/c86-67(87)13-2-1-11-61-81(129)92-45-68(109)93-64(44-72(113)114)84(132)97-63(41-55-16-20-59(107)21-17-55)83(131)96-62(82(130)95-61)12-5-7-22-89-65-43-71(112)106(85(65)133)46-56-14-18-57(19-15-56)66(108)42-58(9-3-6-23-90-69(110)47-98-25-29-100(49-73(115)116)33-37-104(53-77(123)124)38-34-101(30-26-98)50-74(117)118)80(128)94-60(79(88)127)10-4-8-24-91-70(111)48-99-27-31-102(51-75(119)120)35-39-105(54-78(125)126)40-36-103(32-28-99)52-76(121)122/h16-17,20-21,43,56-58,60-64,89,107H,1-15,18-19,22-42,44-54H2,(H3,86,87)(H2,88,127)(H,90,110)(H,91,111)(H,92,129)(H,93,109)(H,94,128)(H,95,130)(H,96,131)(H,97,132)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/t56?,57?,58-,60+,61+,62?,63-,64+/m1/s1
• InChIKey: WJUHZQIFEFVTJR-CQQSVLDHSA-N
• XLogP: -6.14
• TPSA: 699.49 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 30
• Rotatable Bonds: 49
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.12
LogP ≤ 5	-6.14
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,11S)-11-(5-amino-5-iminopentyl)-8-[4-[[1-[[4-[(3R)-3-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptanoyl]cyclohexyl]methyl]-2,5-dioxopyrrol-3-yl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,11S)-11-(5-amino-5-iminopentyl)-8-[4-[[1-[[4-[(3R)-3-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptanoyl]cyclohexyl]methyl]-2,5-dioxopyrrol-3-yl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 162302884) is 2-[(2S,5R,11S)-11-(5-amino-5-iminopentyl)-8-[4-[[1-[[4-[(3R)-3-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptanoyl]cyclohexyl]methyl]-2,5-dioxopyrrol-3-yl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,11S)-11-(5-amino-5-iminopentyl)-8-[4-[[1-[[4-[(3R)-3-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptanoyl]cyclohexyl]methyl]-2,5-dioxopyrrol-3-yl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,11S)-11-(5-amino-5-iminopentyl)-8-[4-[[1-[[4-[(3R)-3-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptanoyl]cyclohexyl]methyl]-2,5-dioxopyrrol-3-yl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is [H]/N=C(\N)CCCC[C@@H]1NC(=O)C(CCCCNC2=CC(=O)N(CC3CCC(C(=O)C[C@@H](CCCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C(=O)N[C@@H](CCCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C(N)=O)CC3)C2=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2S,5R,11S)-11-(5-amino-5-iminopentyl)-8-[4-[[1-[[4-[(3R)-3-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptanoyl]cyclohexyl]methyl]-2,5-dioxopyrrol-3-yl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is WJUHZQIFEFVTJR-CQQSVLDHSA-N. The full InChI is InChI=1S/C85H133N21O27/c86-67(87)13-2-1-11-61-81(129)92-45-68(109)93-64(44-72(113)114)84(132)97-63(41-55-16-20-59(107)21-17-55)83(131)96-62(82(130)95-61)12-5-7-22-89-65-43-71(112)106(85(65)133)46-56-14-18-57(19-15-56)66(108)42-58(9-3-6-23-90-69(110)47-98-25-29-100(49-73(115)116)33-37-104(53-77(123)124)38-34-101(30-26-98)50-74(117)118)80(128)94-60(79(88)127)10-4-8-24-91-70(111)48-99-27-31-102(51-75(119)120)35-39-105(54-78(125)126)40-36-103(32-28-99)52-76(121)122/h16-17,20-21,43,56-58,60-64,89,107H,1-15,18-19,22-42,44-54H2,(H3,86,87)(H2,88,127)(H,90,110)(H,91,111)(H,92,129)(H,93,109)(H,94,128)(H,95,130)(H,96,131)(H,97,132)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/t56?,57?,58-,60+,61+,62?,63-,64+/m1/s1.

What are the key properties of 2-[(2S,5R,11S)-11-(5-amino-5-iminopentyl)-8-[4-[[1-[[4-[(3R)-3-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptanoyl]cyclohexyl]methyl]-2,5-dioxopyrrol-3-yl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,11S)-11-(5-amino-5-iminopentyl)-8-[4-[[1-[[4-[(3R)-3-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptanoyl]cyclohexyl]methyl]-2,5-dioxopyrrol-3-yl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1881.12 g/mol, XLogP of -6.14, 49 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,11S)-11-(5-amino-5-iminopentyl)-8-[4-[[1-[[4-[(3R)-3-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptanoyl]cyclohexyl]methyl]-2,5-dioxopyrrol-3-yl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 162302884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).