2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid

C69H74N8O14 — CID 158564059

IUPAC2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid
SMILESCOC(=O)[C@H](Cc1cn(C)c2ccc(OC(C)(C)C(=O)O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.Cn1cc(C[C@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)O)c2cc(OC(C)(C)C(=O)O)ccc21
InChIInChI=1S/C35H38N4O7.C34H36N4O7/c1-35(2,34(42)43)46-25-11-13-29-26(18-25)23(19-38(29)3)17-28(33(41)44-4)37-32(40)21-10-12-30-27(16-21)36-31(22-14-15-45-20-22)39(30)24-8-6-5-7-9-24;1-34(2,33(42)43)45-24-10-12-28-25(17-24)22(18-37(28)3)16-27(32(40)41)36-31(39)20-9-11-29-26(15-20)35-30(21-13-14-44-19-21)38(29)23-7-5-4-6-8-23/h10-16,18-20,24,28H,5-9,17H2,1-4H3,(H,37,40)(H,42,43);9-15,17-19,23,27H,4-8,16H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)/t28-;27-/m00/s1
InChIKeyHRGDHSHROJMVDV-NVCXNZPWSA-N
MW1239.39 g/mol
LogP12.01
Rot. Bonds20

About 2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid

2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid (PubChem CID 158564059) has the molecular formula C69H74N8O14 and a molecular weight of 1239.39 g/mol. Its IUPAC name is 2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid
PubChem CID158564059
Molecular FormulaC69H74N8O14
Molecular Weight1239.39 g/mol
Exact Mass1238.53
IUPAC Name2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid
SMILESCOC(=O)[C@H](Cc1cn(C)c2ccc(OC(C)(C)C(=O)O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.Cn1cc(C[C@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)O)c2cc(OC(C)(C)C(=O)O)ccc21
InChIInChI=1S/C35H38N4O7.C34H36N4O7/c1-35(2,34(42)43)46-25-11-13-29-26(18-25)23(19-38(29)3)17-28(33(41)44-4)37-32(40)21-10-12-30-27(16-21)36-31(22-14-15-45-20-22)39(30)24-8-6-5-7-9-24;1-34(2,33(42)43)45-24-10-12-28-25(17-24)22(18-37(28)3)16-27(32(40)41)36-31(39)20-9-11-29-26(15-20)35-30(21-13-14-44-19-21)38(29)23-7-5-4-6-8-23/h10-16,18-20,24,28H,5-9,17H2,1-4H3,(H,37,40)(H,42,43);9-15,17-19,23,27H,4-8,16H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)/t28-;27-/m00/s1
InChIKeyHRGDHSHROJMVDV-NVCXNZPWSA-N
XLogP12.01
TPSA286.64 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.39
LogP ≤ 512.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid with MolForge

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Related Compounds

(2S)-3-[5-(carboxymethyloxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491062
methyl (2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 491127
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491128
3-{(S)-2-Carboxy-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-ethyl}-1H-indole-5-carboxylic acid
CID 491140
(2S)-3-(5-carbamoyl-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491141
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 491142
(2S)-3-(5-amino-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491145
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[5-(oxaloamino)-1H-indol-3-yl]propanoic acid
CID 491146
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[5-(methanesulfonamido)-1H-indol-3-yl]propanoic acid
CID 491147
N-[(1S)-2-amino-1-[(5-hydroxy-1H-indol-3-yl)methyl]-2-oxo-ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 491179
(S)-2-(1-Cyclohexyl-2-(furan-3-yl)-1H-benzo[d]imidazole-5-carboxamido)-3-(1H-indol-3-yl)propanoic acid
CID 490750
(S)-3-[5-(1-Carboxy-1-methyl-ethoxy)-1H-indol-3-yl]-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-propionic acid
CID 491132

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid (CID 158564059) is 2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid is COC(=O)[C@H](Cc1cn(C)c2ccc(OC(C)(C)C(=O)O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.Cn1cc(C[C@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)O)c2cc(OC(C)(C)C(=O)O)ccc21.
What is the InChIKey of 2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid?
The InChIKey is HRGDHSHROJMVDV-NVCXNZPWSA-N. The full InChI is InChI=1S/C35H38N4O7.C34H36N4O7/c1-35(2,34(42)43)46-25-11-13-29-26(18-25)23(19-38(29)3)17-28(33(41)44-4)37-32(40)21-10-12-30-27(16-21)36-31(22-14-15-45-20-22)39(30)24-8-6-5-7-9-24;1-34(2,33(42)43)45-24-10-12-28-25(17-24)22(18-37(28)3)16-27(32(40)41)36-31(39)20-9-11-29-26(15-20)35-30(21-13-14-44-19-21)38(29)23-7-5-4-6-8-23/h10-16,18-20,24,28H,5-9,17H2,1-4H3,(H,37,40)(H,42,43);9-15,17-19,23,27H,4-8,16H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)/t28-;27-/m00/s1.
What are the key properties of 2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid?
2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid has a molecular weight of 1239.39 g/mol, XLogP of 12.01, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid;2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 158564059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).