(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

C31H41Cl2N3O5 — CID 156858029

About (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 156858029) has the molecular formula C31H41Cl2N3O5 and a molecular weight of 606.59 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 156858029
• Molecular Formula: C31H41Cl2N3O5
• Molecular Weight: 606.59 g/mol
• Exact Mass: 605.24
• IUPAC Name: (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
• SMILES: CN(CCc1cccc(Cl)c1)C(=O)CC[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1
• InChI: InChI=1S/C31H41Cl2N3O5/c1-36(16-15-23-9-5-11-25(32)17-23)29(38)14-13-27(20-37)34-30(39)28(19-22-7-3-2-4-8-22)35-31(40)41-21-24-10-6-12-26(33)18-24/h5-6,9-12,17-18,22,27-28,37H,2-4,7-8,13-16,19-21H2,1H3,(H,34,39)(H,35,40)/t27-,28-/m0/s1
• InChIKey: LNMJCLPHEOWKFW-NSOVKSMOSA-N
• XLogP: 5.52
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.59
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (CID 156858029) is (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is CN(CCc1cccc(Cl)c1)C(=O)CC[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1.

What is the InChIKey of (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?

The InChIKey is LNMJCLPHEOWKFW-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H41Cl2N3O5/c1-36(16-15-23-9-5-11-25(32)17-23)29(38)14-13-27(20-37)34-30(39)28(19-22-7-3-2-4-8-22)35-31(40)41-21-24-10-6-12-26(33)18-24/h5-6,9-12,17-18,22,27-28,37H,2-4,7-8,13-16,19-21H2,1H3,(H,34,39)(H,35,40)/t27-,28-/m0/s1.

What are the key properties of (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?

(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 606.59 g/mol, XLogP of 5.52, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 156858029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).