(3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

C31H42ClN3O5 — CID 166748668

About (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

(3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 166748668) has the molecular formula C31H42ClN3O5 and a molecular weight of 572.15 g/mol. Its IUPAC name is (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 166748668
• Molecular Formula: C31H42ClN3O5
• Molecular Weight: 572.15 g/mol
• Exact Mass: 571.28
• IUPAC Name: (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
• SMILES: CN(CCc1ccccc1)C(=O)CC[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)O
• InChI: InChI=1S/C31H42ClN3O5/c1-34(18-17-23-9-4-2-5-10-23)29(37)16-15-27(22-36)33-30(38)28(20-24-11-6-3-7-12-24)35(31(39)40)21-25-13-8-14-26(32)19-25/h2,4-5,8-10,13-14,19,24,27-28,36H,3,6-7,11-12,15-18,20-22H2,1H3,(H,33,38)(H,39,40)/t27-,28-/m0/s1
• InChIKey: UQBSCRSKMHTVCK-NSOVKSMOSA-N
• XLogP: 5.12
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.15
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (CID 166748668) is (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is CN(CCc1ccccc1)C(=O)CC[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)O.

What is the InChIKey of (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is UQBSCRSKMHTVCK-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H42ClN3O5/c1-34(18-17-23-9-4-2-5-10-23)29(37)16-15-27(22-36)33-30(38)28(20-24-11-6-3-7-12-24)35(31(39)40)21-25-13-8-14-26(32)19-25/h2,4-5,8-10,13-14,19,24,27-28,36H,3,6-7,11-12,15-18,20-22H2,1H3,(H,33,38)(H,39,40)/t27-,28-/m0/s1.

What are the key properties of (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?

(3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 572.15 g/mol, XLogP of 5.12, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 166748668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).