[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate

C28H42ClN3O6 — CID 168741334

About [(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate

[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate (PubChem CID 168741334) has the molecular formula C28H42ClN3O6 and a molecular weight of 552.11 g/mol. Its IUPAC name is [(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate
• PubChem CID: 168741334
• Molecular Formula: C28H42ClN3O6
• Molecular Weight: 552.11 g/mol
• Exact Mass: 551.28
• IUPAC Name: [(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate
• SMILES: CCCCCN(C)C(=O)CC[C@H](N)C(=O)OC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1
• InChI: InChI=1S/C28H42ClN3O6/c1-3-4-8-16-32(2)25(33)15-14-23(30)26(34)38-27(35)24(18-20-10-6-5-7-11-20)31-28(36)37-19-21-12-9-13-22(29)17-21/h9,12-13,17,20,23-24H,3-8,10-11,14-16,18-19,30H2,1-2H3,(H,31,36)/t23-,24-/m0/s1
• InChIKey: JAZRMGZAMFMHJV-ZEQRLZLVSA-N
• XLogP: 4.73
• TPSA: 128.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.11
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate?

The IUPAC name of [(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate (CID 168741334) is [(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate.

What is the SMILES notation for [(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate?

The canonical SMILES for [(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate is CCCCCN(C)C(=O)CC[C@H](N)C(=O)OC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1.

What is the InChIKey of [(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate?

The InChIKey is JAZRMGZAMFMHJV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H42ClN3O6/c1-3-4-8-16-32(2)25(33)15-14-23(30)26(34)38-27(35)24(18-20-10-6-5-7-11-20)31-28(36)37-19-21-12-9-13-22(29)17-21/h9,12-13,17,20,23-24H,3-8,10-11,14-16,18-19,30H2,1-2H3,(H,31,36)/t23-,24-/m0/s1.

What are the key properties of [(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate?

[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate has a molecular weight of 552.11 g/mol, XLogP of 4.73, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl] (2S)-2-amino-5-[methyl(pentyl)amino]-5-oxopentanoate is sourced from PubChem (CID 168741334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).