N-[1-[[(E,3S)-6-(2-methoxy-5-phenylanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C36H52N4O4 — CID 142813675

About N-[1-[[(E,3S)-6-(2-methoxy-5-phenylanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[1-[[(E,3S)-6-(2-methoxy-5-phenylanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 142813675) has the molecular formula C36H52N4O4 and a molecular weight of 604.84 g/mol. Its IUPAC name is N-[1-[[(E,3S)-6-(2-methoxy-5-phenylanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(E,3S)-6-(2-methoxy-5-phenylanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 142813675
• Molecular Formula: C36H52N4O4
• Molecular Weight: 604.84 g/mol
• Exact Mass: 604.40
• IUPAC Name: N-[1-[[(E,3S)-6-(2-methoxy-5-phenylanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: COc1ccc(-c2ccccc2)cc1NC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C
• InChI: InChI=1S/C36H52N4O4/c1-23(2)31(39(8)36(43)33(24(3)4)38-35(42)30-17-13-14-20-40(30)25(5)6)21-26(7)34(41)37-29-22-28(18-19-32(29)44-9)27-15-11-10-12-16-27/h10-12,15-16,18-19,21-25,30-31,33H,13-14,17,20H2,1-9H3,(H,37,41)(H,38,42)/b26-21+/t30?,31-,33?/m1/s1
• InChIKey: NMXBWQASZXRJSE-PPWCNLEDSA-N
• XLogP: 6.13
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.84
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E,3S)-6-(2-methoxy-5-phenylanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of N-[1-[[(E,3S)-6-(2-methoxy-5-phenylanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 142813675) is N-[1-[[(E,3S)-6-(2-methoxy-5-phenylanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for N-[1-[[(E,3S)-6-(2-methoxy-5-phenylanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for N-[1-[[(E,3S)-6-(2-methoxy-5-phenylanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is COc1ccc(-c2ccccc2)cc1NC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C.

What is the InChIKey of N-[1-[[(E,3S)-6-(2-methoxy-5-phenylanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is NMXBWQASZXRJSE-PPWCNLEDSA-N. The full InChI is InChI=1S/C36H52N4O4/c1-23(2)31(39(8)36(43)33(24(3)4)38-35(42)30-17-13-14-20-40(30)25(5)6)21-26(7)34(41)37-29-22-28(18-19-32(29)44-9)27-15-11-10-12-16-27/h10-12,15-16,18-19,21-25,30-31,33H,13-14,17,20H2,1-9H3,(H,37,41)(H,38,42)/b26-21+/t30?,31-,33?/m1/s1.

What are the key properties of N-[1-[[(E,3S)-6-(2-methoxy-5-phenylanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

N-[1-[[(E,3S)-6-(2-methoxy-5-phenylanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 604.84 g/mol, XLogP of 6.13, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(E,3S)-6-(2-methoxy-5-phenylanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 142813675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).