benzyl N-[(4S)-4-[(3-bromobenzoyl)amino]-5-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-5-oxopentyl]carbamate

C28H27BrClN3O5 — CID 170424758

About benzyl N-[(4S)-4-[(3-bromobenzoyl)amino]-5-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-5-oxopentyl]carbamate

benzyl N-[(4S)-4-[(3-bromobenzoyl)amino]-5-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-5-oxopentyl]carbamate (PubChem CID 170424758) has the molecular formula C28H27BrClN3O5 and a molecular weight of 600.90 g/mol. Its IUPAC name is benzyl N-[(4S)-4-[(3-bromobenzoyl)amino]-5-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-5-oxopentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(4S)-4-[(3-bromobenzoyl)amino]-5-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-5-oxopentyl]carbamate
• PubChem CID: 170424758
• Molecular Formula: C28H27BrClN3O5
• Molecular Weight: 600.90 g/mol
• Exact Mass: 599.08
• IUPAC Name: benzyl N-[(4S)-4-[(3-bromobenzoyl)amino]-5-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-5-oxopentyl]carbamate
• SMILES: O=C(NCCC[C@H](NC(=O)c1cccc(Br)c1)C(=O)NCC(=O)c1ccc(Cl)cc1)OCc1ccccc1
• InChI: InChI=1S/C28H27BrClN3O5/c29-22-9-4-8-21(16-22)26(35)33-24(27(36)32-17-25(34)20-11-13-23(30)14-12-20)10-5-15-31-28(37)38-18-19-6-2-1-3-7-19/h1-4,6-9,11-14,16,24H,5,10,15,17-18H2,(H,31,37)(H,32,36)(H,33,35)/t24-/m0/s1
• InChIKey: OSHCLCORMVDCIT-DEOSSOPVSA-N
• XLogP: 4.91
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.90
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-4-[(3-bromobenzoyl)amino]-5-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-5-oxopentyl]carbamate?

The IUPAC name of benzyl N-[(4S)-4-[(3-bromobenzoyl)amino]-5-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-5-oxopentyl]carbamate (CID 170424758) is benzyl N-[(4S)-4-[(3-bromobenzoyl)amino]-5-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-5-oxopentyl]carbamate.

What is the SMILES notation for benzyl N-[(4S)-4-[(3-bromobenzoyl)amino]-5-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-5-oxopentyl]carbamate?

The canonical SMILES for benzyl N-[(4S)-4-[(3-bromobenzoyl)amino]-5-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-5-oxopentyl]carbamate is O=C(NCCC[C@H](NC(=O)c1cccc(Br)c1)C(=O)NCC(=O)c1ccc(Cl)cc1)OCc1ccccc1.

What is the InChIKey of benzyl N-[(4S)-4-[(3-bromobenzoyl)amino]-5-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-5-oxopentyl]carbamate?

The InChIKey is OSHCLCORMVDCIT-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27BrClN3O5/c29-22-9-4-8-21(16-22)26(35)33-24(27(36)32-17-25(34)20-11-13-23(30)14-12-20)10-5-15-31-28(37)38-18-19-6-2-1-3-7-19/h1-4,6-9,11-14,16,24H,5,10,15,17-18H2,(H,31,37)(H,32,36)(H,33,35)/t24-/m0/s1.

What are the key properties of benzyl N-[(4S)-4-[(3-bromobenzoyl)amino]-5-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-5-oxopentyl]carbamate?

benzyl N-[(4S)-4-[(3-bromobenzoyl)amino]-5-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-5-oxopentyl]carbamate has a molecular weight of 600.90 g/mol, XLogP of 4.91, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4S)-4-[(3-bromobenzoyl)amino]-5-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 170424758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).