(2S)-2-[[(4S)-4-[[2-[4-[[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-formyloxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C45H56N6O10 — CID 140851012

About (2S)-2-[[(4S)-4-[[2-[4-[[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-formyloxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(4S)-4-[[2-[4-[[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-formyloxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 140851012) has the molecular formula C45H56N6O10 and a molecular weight of 840.97 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-[[2-[4-[[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-formyloxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4S)-4-[[2-[4-[[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-formyloxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 140851012
• Molecular Formula: C45H56N6O10
• Molecular Weight: 840.97 g/mol
• Exact Mass: 840.41
• IUPAC Name: (2S)-2-[[(4S)-4-[[2-[4-[[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-formyloxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)NCc2ccc(CC(=O)N[C@H](CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)OC=O)cc2)CN(C2CCCCC2)c2ccccc21
• InChI: InChI=1S/C45H56N6O10/c1-45(2,3)38(54)27-51-37-12-8-7-11-36(37)50(32-9-5-4-6-10-32)26-35(42(51)57)48-44(60)46-25-31-15-13-30(14-16-31)24-40(56)49-41(61-28-52)22-21-39(55)47-34(43(58)59)23-29-17-19-33(53)20-18-29/h7-8,11-20,28,32,34-35,41,53H,4-6,9-10,21-27H2,1-3H3,(H,47,55)(H,49,56)(H,58,59)(H2,46,48,60)/t34-,35+,41-/m0/s1
• InChIKey: CIZULUIXMWWYNP-VQIMDNCTSA-N
• XLogP: 4.11
• TPSA: 223.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.97
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-[[2-[4-[[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-formyloxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(4S)-4-[[2-[4-[[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-formyloxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 140851012) is (2S)-2-[[(4S)-4-[[2-[4-[[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-formyloxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(4S)-4-[[2-[4-[[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-formyloxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(4S)-4-[[2-[4-[[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-formyloxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)NCc2ccc(CC(=O)N[C@H](CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)OC=O)cc2)CN(C2CCCCC2)c2ccccc21.

What is the InChIKey of (2S)-2-[[(4S)-4-[[2-[4-[[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-formyloxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is CIZULUIXMWWYNP-VQIMDNCTSA-N. The full InChI is InChI=1S/C45H56N6O10/c1-45(2,3)38(54)27-51-37-12-8-7-11-36(37)50(32-9-5-4-6-10-32)26-35(42(51)57)48-44(60)46-25-31-15-13-30(14-16-31)24-40(56)49-41(61-28-52)22-21-39(55)47-34(43(58)59)23-29-17-19-33(53)20-18-29/h7-8,11-20,28,32,34-35,41,53H,4-6,9-10,21-27H2,1-3H3,(H,47,55)(H,49,56)(H,58,59)(H2,46,48,60)/t34-,35+,41-/m0/s1.

What are the key properties of (2S)-2-[[(4S)-4-[[2-[4-[[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-formyloxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(4S)-4-[[2-[4-[[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-formyloxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 840.97 g/mol, XLogP of 4.11, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4S)-4-[[2-[4-[[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-formyloxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 140851012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).