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

C34H47ClN4O6 — CID 156858295

About (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-5-[methyl(2-phenylpropyl)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]-5-[methyl(2-phenylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 156858295) 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]-5-[methyl(2-phenylpropyl)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]-5-[methyl(2-phenylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 156858295
• 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]-5-[methyl(2-phenylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CON(C)C(=O)[C@H](CCC(=O)N(C)CC(C)c1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1
• InChI: InChI=1S/C34H47ClN4O6/c1-24(27-15-9-6-10-16-27)22-38(2)31(40)19-18-29(33(42)39(3)44-4)36-32(41)30(21-25-12-7-5-8-13-25)37-34(43)45-23-26-14-11-17-28(35)20-26/h6,9-11,14-17,20,24-25,29-30H,5,7-8,12-13,18-19,21-23H2,1-4H3,(H,36,41)(H,37,43)/t24?,29-,30-/m0/s1
• InChIKey: PDEYETDJXFUSNP-WVQMWBIHSA-N
• XLogP: 5.45
• 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	5.45
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]-5-[methyl(2-phenylpropyl)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]-5-[methyl(2-phenylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 156858295) is (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-5-[methyl(2-phenylpropyl)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]-5-[methyl(2-phenylpropyl)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]-5-[methyl(2-phenylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CON(C)C(=O)[C@H](CCC(=O)N(C)CC(C)c1ccccc1)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]-5-[methyl(2-phenylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is PDEYETDJXFUSNP-WVQMWBIHSA-N. The full InChI is InChI=1S/C34H47ClN4O6/c1-24(27-15-9-6-10-16-27)22-38(2)31(40)19-18-29(33(42)39(3)44-4)36-32(41)30(21-25-12-7-5-8-13-25)37-34(43)45-23-26-14-11-17-28(35)20-26/h6,9-11,14-17,20,24-25,29-30H,5,7-8,12-13,18-19,21-23H2,1-4H3,(H,36,41)(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]-5-[methyl(2-phenylpropyl)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]-5-[methyl(2-phenylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 643.23 g/mol, XLogP of 5.45, 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]-5-[methyl(2-phenylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 156858295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).