[(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid

C26H41ClN4O6 — CID 68603515

About [(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid

[(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid (PubChem CID 68603515) has the molecular formula C26H41ClN4O6 and a molecular weight of 541.09 g/mol. Its IUPAC name is [(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid
• PubChem CID: 68603515
• Molecular Formula: C26H41ClN4O6
• Molecular Weight: 541.09 g/mol
• Exact Mass: 540.27
• IUPAC Name: [(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid
• SMILES: COC(=O)NCCOC(CCN(C)C(=O)N[C@@H](CC1CCCCC1)CN(C)C(=O)O)c1cccc(Cl)c1
• InChI: InChI=1S/C26H41ClN4O6/c1-30(24(32)29-22(18-31(2)26(34)35)16-19-8-5-4-6-9-19)14-12-23(20-10-7-11-21(27)17-20)37-15-13-28-25(33)36-3/h7,10-11,17,19,22-23H,4-6,8-9,12-16,18H2,1-3H3,(H,28,33)(H,29,32)(H,34,35)/t22-,23?/m0/s1
• InChIKey: ISXJYYQANBYGCH-NQCNTLBGSA-N
• XLogP: 4.73
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.09
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid?

The IUPAC name of [(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid (CID 68603515) is [(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid?

The canonical SMILES for [(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid is COC(=O)NCCOC(CCN(C)C(=O)N[C@@H](CC1CCCCC1)CN(C)C(=O)O)c1cccc(Cl)c1.

What is the InChIKey of [(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid?

The InChIKey is ISXJYYQANBYGCH-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H41ClN4O6/c1-30(24(32)29-22(18-31(2)26(34)35)16-19-8-5-4-6-9-19)14-12-23(20-10-7-11-21(27)17-20)37-15-13-28-25(33)36-3/h7,10-11,17,19,22-23H,4-6,8-9,12-16,18H2,1-3H3,(H,28,33)(H,29,32)(H,34,35)/t22-,23?/m0/s1.

What are the key properties of [(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid?

[(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid has a molecular weight of 541.09 g/mol, XLogP of 4.73, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid is sourced from PubChem (CID 68603515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).