3-[4-[4-[[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid

C38H53ClN6O6 — CID 89378742

About 3-[4-[4-[[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid

3-[4-[4-[[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid (PubChem CID 89378742) has the molecular formula C38H53ClN6O6 and a molecular weight of 725.33 g/mol. Its IUPAC name is 3-[4-[4-[[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid
• PubChem CID: 89378742
• Molecular Formula: C38H53ClN6O6
• Molecular Weight: 725.33 g/mol
• Exact Mass: 724.37
• IUPAC Name: 3-[4-[4-[[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N(C)CCC(C)C2CCN(CCC(=O)O)CC2)cc(Cl)c1N
• InChI: InChI=1S/C38H53ClN6O6/c1-25(28-9-16-43(17-10-28)18-14-34(46)47)8-15-42(3)36(48)33(24-27-22-26(2)35(40)31(39)23-27)51-38(50)44-19-12-30(13-20-44)45-21-11-29-6-4-5-7-32(29)41-37(45)49/h4-7,22-23,25,28,30,33H,8-21,24,40H2,1-3H3,(H,41,49)(H,46,47)/t25?,33-/m1/s1
• InChIKey: DKIMJNQWQYGOIX-SARHOQKNSA-N
• XLogP: 5.50
• TPSA: 148.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.33
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[4-[[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid (CID 89378742) is 3-[4-[4-[[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[4-[[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[4-[[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N(C)CCC(C)C2CCN(CCC(=O)O)CC2)cc(Cl)c1N.

What is the InChIKey of 3-[4-[4-[[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid?

The InChIKey is DKIMJNQWQYGOIX-SARHOQKNSA-N. The full InChI is InChI=1S/C38H53ClN6O6/c1-25(28-9-16-43(17-10-28)18-14-34(46)47)8-15-42(3)36(48)33(24-27-22-26(2)35(40)31(39)23-27)51-38(50)44-19-12-30(13-20-44)45-21-11-29-6-4-5-7-32(29)41-37(45)49/h4-7,22-23,25,28,30,33H,8-21,24,40H2,1-3H3,(H,41,49)(H,46,47)/t25?,33-/m1/s1.

What are the key properties of 3-[4-[4-[[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid?

3-[4-[4-[[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid has a molecular weight of 725.33 g/mol, XLogP of 5.50, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 89378742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).