[1-(3-chlorophenyl)cyclopropyl]methyl N-[(1S)-2-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-cycloheptyl-2-oxoethyl]carbamate

C29H37ClN4O4 — CID 167229877

About [1-(3-chlorophenyl)cyclopropyl]methyl N-[(1S)-2-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-cycloheptyl-2-oxoethyl]carbamate

[1-(3-chlorophenyl)cyclopropyl]methyl N-[(1S)-2-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-cycloheptyl-2-oxoethyl]carbamate (PubChem CID 167229877) has the molecular formula C29H37ClN4O4 and a molecular weight of 541.09 g/mol. Its IUPAC name is [1-(3-chlorophenyl)cyclopropyl]methyl N-[(1S)-2-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-cycloheptyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [1-(3-chlorophenyl)cyclopropyl]methyl N-[(1S)-2-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-cycloheptyl-2-oxoethyl]carbamate
• PubChem CID: 167229877
• Molecular Formula: C29H37ClN4O4
• Molecular Weight: 541.09 g/mol
• Exact Mass: 540.25
• IUPAC Name: [1-(3-chlorophenyl)cyclopropyl]methyl N-[(1S)-2-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-cycloheptyl-2-oxoethyl]carbamate
• SMILES: N#C[C@H](CC1CC2(CC2)NC1=O)NC(=O)[C@@H](NC(=O)OCC1(c2cccc(Cl)c2)CC1)C1CCCCCC1
• InChI: InChI=1S/C29H37ClN4O4/c30-22-9-5-8-21(15-22)28(10-11-28)18-38-27(37)33-24(19-6-3-1-2-4-7-19)26(36)32-23(17-31)14-20-16-29(12-13-29)34-25(20)35/h5,8-9,15,19-20,23-24H,1-4,6-7,10-14,16,18H2,(H,32,36)(H,33,37)(H,34,35)/t20?,23-,24-/m0/s1
• InChIKey: LZGYKAAIIBNXLD-BMTNDILFSA-N
• XLogP: 4.50
• TPSA: 120.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.09
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)cyclopropyl]methyl N-[(1S)-2-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-cycloheptyl-2-oxoethyl]carbamate?

The IUPAC name of [1-(3-chlorophenyl)cyclopropyl]methyl N-[(1S)-2-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-cycloheptyl-2-oxoethyl]carbamate (CID 167229877) is [1-(3-chlorophenyl)cyclopropyl]methyl N-[(1S)-2-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-cycloheptyl-2-oxoethyl]carbamate.

What is the SMILES notation for [1-(3-chlorophenyl)cyclopropyl]methyl N-[(1S)-2-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-cycloheptyl-2-oxoethyl]carbamate?

The canonical SMILES for [1-(3-chlorophenyl)cyclopropyl]methyl N-[(1S)-2-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-cycloheptyl-2-oxoethyl]carbamate is N#C[C@H](CC1CC2(CC2)NC1=O)NC(=O)[C@@H](NC(=O)OCC1(c2cccc(Cl)c2)CC1)C1CCCCCC1.

What is the InChIKey of [1-(3-chlorophenyl)cyclopropyl]methyl N-[(1S)-2-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-cycloheptyl-2-oxoethyl]carbamate?

The InChIKey is LZGYKAAIIBNXLD-BMTNDILFSA-N. The full InChI is InChI=1S/C29H37ClN4O4/c30-22-9-5-8-21(15-22)28(10-11-28)18-38-27(37)33-24(19-6-3-1-2-4-7-19)26(36)32-23(17-31)14-20-16-29(12-13-29)34-25(20)35/h5,8-9,15,19-20,23-24H,1-4,6-7,10-14,16,18H2,(H,32,36)(H,33,37)(H,34,35)/t20?,23-,24-/m0/s1.

What are the key properties of [1-(3-chlorophenyl)cyclopropyl]methyl N-[(1S)-2-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-cycloheptyl-2-oxoethyl]carbamate?

[1-(3-chlorophenyl)cyclopropyl]methyl N-[(1S)-2-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-cycloheptyl-2-oxoethyl]carbamate has a molecular weight of 541.09 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chlorophenyl)cyclopropyl]methyl N-[(1S)-2-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-cycloheptyl-2-oxoethyl]carbamate is sourced from PubChem (CID 167229877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).