(2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid

C51H48N6O10 — CID 10213156

IUPAC(2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid
SMILESO=C(O)COc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccc(OCC(=O)NCCNC(=O)c5ccc(C(=O)c6ccccc6)cc5)cc3)n4C3CCCCC3)C(=O)O)c2c1
InChIInChI=1S/C51H48N6O10/c58-45(52-23-24-53-49(62)34-13-11-32(12-14-34)47(61)31-7-3-1-4-8-31)29-66-38-18-15-33(16-19-38)48-55-42-25-35(17-22-44(42)57(48)37-9-5-2-6-10-37)50(63)56-43(51(64)65)26-36-28-54-41-21-20-39(27-40(36)41)67-30-46(59)60/h1,3-4,7-8,11-22,25,27-28,37,43,54H,2,5-6,9-10,23-24,26,29-30H2,(H,52,58)(H,53,62)(H,56,63)(H,59,60)(H,64,65)/t43-/m0/s1
InChIKeyXDBIXCWKTXNJSY-QLKFWGTOSA-N
MW904.98 g/mol
LogP6.73
Rot. Bonds19

About (2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid

(2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid (PubChem CID 10213156) has the molecular formula C51H48N6O10 and a molecular weight of 904.98 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid
PubChem CID10213156
Molecular FormulaC51H48N6O10
Molecular Weight904.98 g/mol
Exact Mass904.34
IUPAC Name(2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid
SMILESO=C(O)COc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccc(OCC(=O)NCCNC(=O)c5ccc(C(=O)c6ccccc6)cc5)cc3)n4C3CCCCC3)C(=O)O)c2c1
InChIInChI=1S/C51H48N6O10/c58-45(52-23-24-53-49(62)34-13-11-32(12-14-34)47(61)31-7-3-1-4-8-31)29-66-38-18-15-33(16-19-38)48-55-42-25-35(17-22-44(42)57(48)37-9-5-2-6-10-37)50(63)56-43(51(64)65)26-36-28-54-41-21-20-39(27-40(36)41)67-30-46(59)60/h1,3-4,7-8,11-22,25,27-28,37,43,54H,2,5-6,9-10,23-24,26,29-30H2,(H,52,58)(H,53,62)(H,56,63)(H,59,60)(H,64,65)/t43-/m0/s1
InChIKeyXDBIXCWKTXNJSY-QLKFWGTOSA-N
XLogP6.73
TPSA231.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.98
LogP ≤ 56.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid (CID 10213156) is (2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid is O=C(O)COc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccc(OCC(=O)NCCNC(=O)c5ccc(C(=O)c6ccccc6)cc5)cc3)n4C3CCCCC3)C(=O)O)c2c1.
What is the InChIKey of (2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid?
The InChIKey is XDBIXCWKTXNJSY-QLKFWGTOSA-N. The full InChI is InChI=1S/C51H48N6O10/c58-45(52-23-24-53-49(62)34-13-11-32(12-14-34)47(61)31-7-3-1-4-8-31)29-66-38-18-15-33(16-19-38)48-55-42-25-35(17-22-44(42)57(48)37-9-5-2-6-10-37)50(63)56-43(51(64)65)26-36-28-54-41-21-20-39(27-40(36)41)67-30-46(59)60/h1,3-4,7-8,11-22,25,27-28,37,43,54H,2,5-6,9-10,23-24,26,29-30H2,(H,52,58)(H,53,62)(H,56,63)(H,59,60)(H,64,65)/t43-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid?
(2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid has a molecular weight of 904.98 g/mol, XLogP of 6.73, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 10213156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).