(3S)-N-benzyl-4-[3-(4-hydroxyphenyl)-1-[methyl(4-phenylbutyl)amino]-1-oxopropan-2-yl]-1,3-dimethyl-5-oxo-1,2,4-triazinane-2-carboxamide

C33H41N5O4 — CID 143145528

About (3S)-N-benzyl-4-[3-(4-hydroxyphenyl)-1-[methyl(4-phenylbutyl)amino]-1-oxopropan-2-yl]-1,3-dimethyl-5-oxo-1,2,4-triazinane-2-carboxamide

(3S)-N-benzyl-4-[3-(4-hydroxyphenyl)-1-[methyl(4-phenylbutyl)amino]-1-oxopropan-2-yl]-1,3-dimethyl-5-oxo-1,2,4-triazinane-2-carboxamide (PubChem CID 143145528) has the molecular formula C33H41N5O4 and a molecular weight of 571.72 g/mol. Its IUPAC name is (3S)-N-benzyl-4-[3-(4-hydroxyphenyl)-1-[methyl(4-phenylbutyl)amino]-1-oxopropan-2-yl]-1,3-dimethyl-5-oxo-1,2,4-triazinane-2-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-benzyl-4-[3-(4-hydroxyphenyl)-1-[methyl(4-phenylbutyl)amino]-1-oxopropan-2-yl]-1,3-dimethyl-5-oxo-1,2,4-triazinane-2-carboxamide
• PubChem CID: 143145528
• Molecular Formula: C33H41N5O4
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.32
• IUPAC Name: (3S)-N-benzyl-4-[3-(4-hydroxyphenyl)-1-[methyl(4-phenylbutyl)amino]-1-oxopropan-2-yl]-1,3-dimethyl-5-oxo-1,2,4-triazinane-2-carboxamide
• SMILES: C[C@H]1N(C(Cc2ccc(O)cc2)C(=O)N(C)CCCCc2ccccc2)C(=O)CN(C)N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C33H41N5O4/c1-25-37(31(40)24-36(3)38(25)33(42)34-23-28-15-8-5-9-16-28)30(22-27-17-19-29(39)20-18-27)32(41)35(2)21-11-10-14-26-12-6-4-7-13-26/h4-9,12-13,15-20,25,30,39H,10-11,14,21-24H2,1-3H3,(H,34,42)/t25-,30?/m0/s1
• InChIKey: KXKWBMGNRAFNMU-SUHMBNCMSA-N
• XLogP: 4.03
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
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 (3S)-N-benzyl-4-[3-(4-hydroxyphenyl)-1-[methyl(4-phenylbutyl)amino]-1-oxopropan-2-yl]-1,3-dimethyl-5-oxo-1,2,4-triazinane-2-carboxamide?

The IUPAC name of (3S)-N-benzyl-4-[3-(4-hydroxyphenyl)-1-[methyl(4-phenylbutyl)amino]-1-oxopropan-2-yl]-1,3-dimethyl-5-oxo-1,2,4-triazinane-2-carboxamide (CID 143145528) is (3S)-N-benzyl-4-[3-(4-hydroxyphenyl)-1-[methyl(4-phenylbutyl)amino]-1-oxopropan-2-yl]-1,3-dimethyl-5-oxo-1,2,4-triazinane-2-carboxamide.

What is the SMILES notation for (3S)-N-benzyl-4-[3-(4-hydroxyphenyl)-1-[methyl(4-phenylbutyl)amino]-1-oxopropan-2-yl]-1,3-dimethyl-5-oxo-1,2,4-triazinane-2-carboxamide?

The canonical SMILES for (3S)-N-benzyl-4-[3-(4-hydroxyphenyl)-1-[methyl(4-phenylbutyl)amino]-1-oxopropan-2-yl]-1,3-dimethyl-5-oxo-1,2,4-triazinane-2-carboxamide is C[C@H]1N(C(Cc2ccc(O)cc2)C(=O)N(C)CCCCc2ccccc2)C(=O)CN(C)N1C(=O)NCc1ccccc1.

What is the InChIKey of (3S)-N-benzyl-4-[3-(4-hydroxyphenyl)-1-[methyl(4-phenylbutyl)amino]-1-oxopropan-2-yl]-1,3-dimethyl-5-oxo-1,2,4-triazinane-2-carboxamide?

The InChIKey is KXKWBMGNRAFNMU-SUHMBNCMSA-N. The full InChI is InChI=1S/C33H41N5O4/c1-25-37(31(40)24-36(3)38(25)33(42)34-23-28-15-8-5-9-16-28)30(22-27-17-19-29(39)20-18-27)32(41)35(2)21-11-10-14-26-12-6-4-7-13-26/h4-9,12-13,15-20,25,30,39H,10-11,14,21-24H2,1-3H3,(H,34,42)/t25-,30?/m0/s1.

What are the key properties of (3S)-N-benzyl-4-[3-(4-hydroxyphenyl)-1-[methyl(4-phenylbutyl)amino]-1-oxopropan-2-yl]-1,3-dimethyl-5-oxo-1,2,4-triazinane-2-carboxamide?

(3S)-N-benzyl-4-[3-(4-hydroxyphenyl)-1-[methyl(4-phenylbutyl)amino]-1-oxopropan-2-yl]-1,3-dimethyl-5-oxo-1,2,4-triazinane-2-carboxamide has a molecular weight of 571.72 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-benzyl-4-[3-(4-hydroxyphenyl)-1-[methyl(4-phenylbutyl)amino]-1-oxopropan-2-yl]-1,3-dimethyl-5-oxo-1,2,4-triazinane-2-carboxamide is sourced from PubChem (CID 143145528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).