(4aS,8aS)-2-[3-[5-benzyl-3-[2-(methylamino)-2-oxoethyl]-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C31H48N4O4 — CID 21147422

About (4aS,8aS)-2-[3-[5-benzyl-3-[2-(methylamino)-2-oxoethyl]-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(4aS,8aS)-2-[3-[5-benzyl-3-[2-(methylamino)-2-oxoethyl]-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 21147422) has the molecular formula C31H48N4O4 and a molecular weight of 540.75 g/mol. Its IUPAC name is (4aS,8aS)-2-[3-[5-benzyl-3-[2-(methylamino)-2-oxoethyl]-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4aS,8aS)-2-[3-[5-benzyl-3-[2-(methylamino)-2-oxoethyl]-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 21147422
• Molecular Formula: C31H48N4O4
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.37
• IUPAC Name: (4aS,8aS)-2-[3-[5-benzyl-3-[2-(methylamino)-2-oxoethyl]-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: CNC(=O)CC1CC(Cc2ccccc2)N(CC(O)CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)C1=O
• InChI: InChI=1S/C31H48N4O4/c1-31(2,3)33-29(38)27-16-22-12-8-9-13-23(22)18-34(27)19-26(36)20-35-25(14-21-10-6-5-7-11-21)15-24(30(35)39)17-28(37)32-4/h5-7,10-11,22-27,36H,8-9,12-20H2,1-4H3,(H,32,37)(H,33,38)/t22-,23+,24?,25?,26?,27?/m0/s1
• InChIKey: QHNLSQVVEQOYDG-LRFMHPHPSA-N
• XLogP: 2.74
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-[3-[5-benzyl-3-[2-(methylamino)-2-oxoethyl]-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (4aS,8aS)-2-[3-[5-benzyl-3-[2-(methylamino)-2-oxoethyl]-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 21147422) is (4aS,8aS)-2-[3-[5-benzyl-3-[2-(methylamino)-2-oxoethyl]-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (4aS,8aS)-2-[3-[5-benzyl-3-[2-(methylamino)-2-oxoethyl]-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (4aS,8aS)-2-[3-[5-benzyl-3-[2-(methylamino)-2-oxoethyl]-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CNC(=O)CC1CC(Cc2ccccc2)N(CC(O)CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)C1=O.

What is the InChIKey of (4aS,8aS)-2-[3-[5-benzyl-3-[2-(methylamino)-2-oxoethyl]-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The InChIKey is QHNLSQVVEQOYDG-LRFMHPHPSA-N. The full InChI is InChI=1S/C31H48N4O4/c1-31(2,3)33-29(38)27-16-22-12-8-9-13-23(22)18-34(27)19-26(36)20-35-25(14-21-10-6-5-7-11-21)15-24(30(35)39)17-28(37)32-4/h5-7,10-11,22-27,36H,8-9,12-20H2,1-4H3,(H,32,37)(H,33,38)/t22-,23+,24?,25?,26?,27?/m0/s1.

What are the key properties of (4aS,8aS)-2-[3-[5-benzyl-3-[2-(methylamino)-2-oxoethyl]-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

(4aS,8aS)-2-[3-[5-benzyl-3-[2-(methylamino)-2-oxoethyl]-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 540.75 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aS)-2-[3-[5-benzyl-3-[2-(methylamino)-2-oxoethyl]-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 21147422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).