benzyl (2S)-2-[4-decyl-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylanilino]-3-methylbutanoate

C37H58N2O5 — CID 10531804

About benzyl (2S)-2-[4-decyl-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylanilino]-3-methylbutanoate

benzyl (2S)-2-[4-decyl-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylanilino]-3-methylbutanoate (PubChem CID 10531804) has the molecular formula C37H58N2O5 and a molecular weight of 610.88 g/mol. Its IUPAC name is benzyl (2S)-2-[4-decyl-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylanilino]-3-methylbutanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[4-decyl-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylanilino]-3-methylbutanoate
• PubChem CID: 10531804
• Molecular Formula: C37H58N2O5
• Molecular Weight: 610.88 g/mol
• Exact Mass: 610.43
• IUPAC Name: benzyl (2S)-2-[4-decyl-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylanilino]-3-methylbutanoate
• SMILES: CCCCCCCCCCc1ccc(N(C)[C@H](C(=O)OCc2ccccc2)C(C)C)c(CC(CO)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C37H58N2O5/c1-8-9-10-11-12-13-14-16-19-29-22-23-33(31(24-29)25-32(26-40)38-36(42)44-37(4,5)6)39(7)34(28(2)3)35(41)43-27-30-20-17-15-18-21-30/h15,17-18,20-24,28,32,34,40H,8-14,16,19,25-27H2,1-7H3,(H,38,42)/t32?,34-/m0/s1
• InChIKey: KDQAEIHOCVPGEI-DDKACPBQSA-N
• XLogP: 8.00
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.88
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[4-decyl-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylanilino]-3-methylbutanoate?

The IUPAC name of benzyl (2S)-2-[4-decyl-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylanilino]-3-methylbutanoate (CID 10531804) is benzyl (2S)-2-[4-decyl-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylanilino]-3-methylbutanoate.

What is the SMILES notation for benzyl (2S)-2-[4-decyl-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylanilino]-3-methylbutanoate?

The canonical SMILES for benzyl (2S)-2-[4-decyl-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylanilino]-3-methylbutanoate is CCCCCCCCCCc1ccc(N(C)[C@H](C(=O)OCc2ccccc2)C(C)C)c(CC(CO)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of benzyl (2S)-2-[4-decyl-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylanilino]-3-methylbutanoate?

The InChIKey is KDQAEIHOCVPGEI-DDKACPBQSA-N. The full InChI is InChI=1S/C37H58N2O5/c1-8-9-10-11-12-13-14-16-19-29-22-23-33(31(24-29)25-32(26-40)38-36(42)44-37(4,5)6)39(7)34(28(2)3)35(41)43-27-30-20-17-15-18-21-30/h15,17-18,20-24,28,32,34,40H,8-14,16,19,25-27H2,1-7H3,(H,38,42)/t32?,34-/m0/s1.

What are the key properties of benzyl (2S)-2-[4-decyl-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylanilino]-3-methylbutanoate?

benzyl (2S)-2-[4-decyl-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylanilino]-3-methylbutanoate has a molecular weight of 610.88 g/mol, XLogP of 8.00, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[4-decyl-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylanilino]-3-methylbutanoate is sourced from PubChem (CID 10531804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).