(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C34H47ClN4O6 — CID 166748899

About (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 166748899) has the molecular formula C34H47ClN4O6 and a molecular weight of 643.23 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 166748899
• Molecular Formula: C34H47ClN4O6
• Molecular Weight: 643.23 g/mol
• Exact Mass: 642.32
• IUPAC Name: (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CON(C)C(=O)[C@H](CC(C)C(=O)N(C)CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1
• InChI: InChI=1S/C34H47ClN4O6/c1-24(32(41)38(2)19-18-25-12-7-5-8-13-25)20-30(33(42)39(3)44-4)36-31(40)29(22-26-14-9-6-10-15-26)37-34(43)45-23-27-16-11-17-28(35)21-27/h5,7-8,11-13,16-17,21,24,26,29-30H,6,9-10,14-15,18-20,22-23H2,1-4H3,(H,36,40)(H,37,43)/t24?,29-,30-/m0/s1
• InChIKey: UTPQTALTYHGAPS-WVQMWBIHSA-N
• XLogP: 5.14
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.23
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 166748899) is (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CON(C)C(=O)[C@H](CC(C)C(=O)N(C)CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1.

What is the InChIKey of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is UTPQTALTYHGAPS-WVQMWBIHSA-N. The full InChI is InChI=1S/C34H47ClN4O6/c1-24(32(41)38(2)19-18-25-12-7-5-8-13-25)20-30(33(42)39(3)44-4)36-31(40)29(22-26-14-9-6-10-15-26)37-34(43)45-23-27-16-11-17-28(35)21-27/h5,7-8,11-13,16-17,21,24,26,29-30H,6,9-10,14-15,18-20,22-23H2,1-4H3,(H,36,40)(H,37,43)/t24?,29-,30-/m0/s1.

What are the key properties of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 643.23 g/mol, XLogP of 5.14, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166748899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).