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

C28H40ClN3O5 — CID 156858155

About (3-chlorophenyl)methyl (NE)-N-[3-cyclohexyl-1-[[(2S)-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-ylidene]carbamate

(3-chlorophenyl)methyl (NE)-N-[3-cyclohexyl-1-[[(2S)-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-ylidene]carbamate (PubChem CID 156858155) has the molecular formula C28H40ClN3O5 and a molecular weight of 534.10 g/mol. Its IUPAC name is (3-chlorophenyl)methyl (NE)-N-[3-cyclohexyl-1-[[(2S)-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-ylidene]carbamate.

Molecular Properties

• Compound Name: (3-chlorophenyl)methyl (NE)-N-[3-cyclohexyl-1-[[(2S)-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-ylidene]carbamate
• PubChem CID: 156858155
• Molecular Formula: C28H40ClN3O5
• Molecular Weight: 534.10 g/mol
• Exact Mass: 533.27
• IUPAC Name: (3-chlorophenyl)methyl (NE)-N-[3-cyclohexyl-1-[[(2S)-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-ylidene]carbamate
• SMILES: CCCCCN(C)C(=O)CC[C@@H](C=O)NC(=O)/C(CC1CCCCC1)=N/C(=O)OCc1cccc(Cl)c1
• InChI: InChI=1S/C28H40ClN3O5/c1-3-4-8-16-32(2)26(34)15-14-24(19-33)30-27(35)25(18-21-10-6-5-7-11-21)31-28(36)37-20-22-12-9-13-23(29)17-22/h9,12-13,17,19,21,24H,3-8,10-11,14-16,18,20H2,1-2H3,(H,30,35)/b31-25+/t24-/m0/s1
• InChIKey: UWBGJKSQXZSLRO-CVJVBRKQSA-N
• XLogP: 5.50
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.10
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3-chlorophenyl)methyl (NE)-N-[3-cyclohexyl-1-[[(2S)-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-ylidene]carbamate (CID 156858155) is (3-chlorophenyl)methyl (NE)-N-[3-cyclohexyl-1-[[(2S)-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-ylidene]carbamate.

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

The canonical SMILES for (3-chlorophenyl)methyl (NE)-N-[3-cyclohexyl-1-[[(2S)-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-ylidene]carbamate is CCCCCN(C)C(=O)CC[C@@H](C=O)NC(=O)/C(CC1CCCCC1)=N/C(=O)OCc1cccc(Cl)c1.

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

The InChIKey is UWBGJKSQXZSLRO-CVJVBRKQSA-N. The full InChI is InChI=1S/C28H40ClN3O5/c1-3-4-8-16-32(2)26(34)15-14-24(19-33)30-27(35)25(18-21-10-6-5-7-11-21)31-28(36)37-20-22-12-9-13-23(29)17-22/h9,12-13,17,19,21,24H,3-8,10-11,14-16,18,20H2,1-2H3,(H,30,35)/b31-25+/t24-/m0/s1.

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

(3-chlorophenyl)methyl (NE)-N-[3-cyclohexyl-1-[[(2S)-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-ylidene]carbamate has a molecular weight of 534.10 g/mol, XLogP of 5.50, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)methyl (NE)-N-[3-cyclohexyl-1-[[(2S)-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-ylidene]carbamate is sourced from PubChem (CID 156858155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).