[1-[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]-3,3-dimethylbutan-2-yl]carbamic acid

C42H55ClN4O7 — CID 68518603

About [1-[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 68518603) has the molecular formula C42H55ClN4O7 and a molecular weight of 763.38 g/mol. Its IUPAC name is [1-[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]-3,3-dimethylbutan-2-yl]carbamic acid
• PubChem CID: 68518603
• Molecular Formula: C42H55ClN4O7
• Molecular Weight: 763.38 g/mol
• Exact Mass: 762.38
• IUPAC Name: [1-[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]-3,3-dimethylbutan-2-yl]carbamic acid
• SMILES: CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CC(NC(=O)O)C(C)(C)C)cc3CCC(N)=O)C2)c1
• InChI: InChI=1S/C42H55ClN4O7/c1-6-27-11-7-12-30(23-27)37-33(14-8-15-34(37)43)42(53,20-10-21-45-40(52)54-5)31-13-9-22-47(26-31)38(49)32-18-16-28(24-29(32)17-19-36(44)48)25-35(41(2,3)4)46-39(50)51/h7-8,11-12,14-16,18,23-24,31,35,46,53H,6,9-10,13,17,19-22,25-26H2,1-5H3,(H2,44,48)(H,45,52)(H,50,51)/t31-,35?,42?/m1/s1
• InChIKey: OAPJASZMMMMXIR-YIFHDXMMSA-N
• XLogP: 7.09
• TPSA: 171.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.38
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]-3,3-dimethylbutan-2-yl]carbamic acid?

The IUPAC name of [1-[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 68518603) is [1-[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]-3,3-dimethylbutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]-3,3-dimethylbutan-2-yl]carbamic acid?

The canonical SMILES for [1-[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]-3,3-dimethylbutan-2-yl]carbamic acid is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CC(NC(=O)O)C(C)(C)C)cc3CCC(N)=O)C2)c1.

What is the InChIKey of [1-[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]-3,3-dimethylbutan-2-yl]carbamic acid?

The InChIKey is OAPJASZMMMMXIR-YIFHDXMMSA-N. The full InChI is InChI=1S/C42H55ClN4O7/c1-6-27-11-7-12-30(23-27)37-33(14-8-15-34(37)43)42(53,20-10-21-45-40(52)54-5)31-13-9-22-47(26-31)38(49)32-18-16-28(24-29(32)17-19-36(44)48)25-35(41(2,3)4)46-39(50)51/h7-8,11-12,14-16,18,23-24,31,35,46,53H,6,9-10,13,17,19-22,25-26H2,1-5H3,(H2,44,48)(H,45,52)(H,50,51)/t31-,35?,42?/m1/s1.

What are the key properties of [1-[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]-3,3-dimethylbutan-2-yl]carbamic acid?

[1-[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 763.38 g/mol, XLogP of 7.09, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68518603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).