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

C52H50N6O9 — CID 58997858

About (2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(2-oxopropoxy)-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-(2-oxopropoxy)-1H-indol-3-yl]propanoic acid (PubChem CID 58997858) has the molecular formula C52H50N6O9 and a molecular weight of 903.00 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-(2-oxopropoxy)-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-(2-oxopropoxy)-1H-indol-3-yl]propanoic acid
• PubChem CID: 58997858
• Molecular Formula: C52H50N6O9
• Molecular Weight: 903.00 g/mol
• Exact Mass: 902.36
• IUPAC Name: (2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(2-oxopropoxy)-1H-indol-3-yl]propanoic acid
• SMILES: CC(=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
• InChI: InChI=1S/C52H50N6O9/c1-32(59)30-66-41-21-22-43-42(28-41)38(29-55-43)27-45(52(64)65)57-51(63)37-18-23-46-44(26-37)56-49(58(46)39-10-6-3-7-11-39)35-16-19-40(20-17-35)67-31-47(60)53-24-25-54-50(62)36-14-12-34(13-15-36)48(61)33-8-4-2-5-9-33/h2,4-5,8-9,12-23,26,28-29,39,45,55H,3,6-7,10-11,24-25,27,30-31H2,1H3,(H,53,60)(H,54,62)(H,57,63)(H,64,65)/t45-/m0/s1
• InChIKey: CDXNRGLTYSFIFL-GWHBCOKCSA-N
• XLogP: 7.24
• TPSA: 210.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.00
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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-(2-oxopropoxy)-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-(2-oxopropoxy)-1H-indol-3-yl]propanoic acid (CID 58997858) is (2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(2-oxopropoxy)-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-(2-oxopropoxy)-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-(2-oxopropoxy)-1H-indol-3-yl]propanoic acid is CC(=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-(2-oxopropoxy)-1H-indol-3-yl]propanoic acid?

The InChIKey is CDXNRGLTYSFIFL-GWHBCOKCSA-N. The full InChI is InChI=1S/C52H50N6O9/c1-32(59)30-66-41-21-22-43-42(28-41)38(29-55-43)27-45(52(64)65)57-51(63)37-18-23-46-44(26-37)56-49(58(46)39-10-6-3-7-11-39)35-16-19-40(20-17-35)67-31-47(60)53-24-25-54-50(62)36-14-12-34(13-15-36)48(61)33-8-4-2-5-9-33/h2,4-5,8-9,12-23,26,28-29,39,45,55H,3,6-7,10-11,24-25,27,30-31H2,1H3,(H,53,60)(H,54,62)(H,57,63)(H,64,65)/t45-/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-(2-oxopropoxy)-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-(2-oxopropoxy)-1H-indol-3-yl]propanoic acid has a molecular weight of 903.00 g/mol, XLogP of 7.24, 19 rotatable bonds, 5 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-(2-oxopropoxy)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 58997858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).