N-[(2S)-1-[[(3S)-6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C32H56N4O3 — CID 90990124

About N-[(2S)-1-[[(3S)-6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[(2S)-1-[[(3S)-6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 90990124) has the molecular formula C32H56N4O3 and a molecular weight of 544.83 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-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-[(2S)-1-[[(3S)-6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 90990124
• Molecular Formula: C32H56N4O3
• Molecular Weight: 544.83 g/mol
• Exact Mass: 544.44
• IUPAC Name: N-[(2S)-1-[[(3S)-6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCC2CCCCC2C1
• InChI: InChI=1S/C32H56N4O3/c1-21(2)28(19-24(7)31(38)35-18-16-25-13-9-10-14-26(25)20-35)34(8)32(39)29(22(3)4)33-30(37)27-15-11-12-17-36(27)23(5)6/h19,21-23,25-29H,9-18,20H2,1-8H3,(H,33,37)/t25?,26?,27?,28-,29+/m1/s1
• InChIKey: NMTGDEQXBUBTGV-SXCGYPTMSA-N
• XLogP: 4.86
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.83
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-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-[(2S)-1-[[(3S)-6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 90990124) is N-[(2S)-1-[[(3S)-6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-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-[(2S)-1-[[(3S)-6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-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-[(2S)-1-[[(3S)-6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCC2CCCCC2C1.

What is the InChIKey of N-[(2S)-1-[[(3S)-6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-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 NMTGDEQXBUBTGV-SXCGYPTMSA-N. The full InChI is InChI=1S/C32H56N4O3/c1-21(2)28(19-24(7)31(38)35-18-16-25-13-9-10-14-26(25)20-35)34(8)32(39)29(22(3)4)33-30(37)27-15-11-12-17-36(27)23(5)6/h19,21-23,25-29H,9-18,20H2,1-8H3,(H,33,37)/t25?,26?,27?,28-,29+/m1/s1.

What are the key properties of N-[(2S)-1-[[(3S)-6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

N-[(2S)-1-[[(3S)-6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-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 544.83 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S)-6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-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 90990124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).