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

C33H51N3O5 — CID 21147421

About (4aS,8aS)-2-[3-[5-benzyl-3-(3-ethoxy-2-oxopropyl)-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-(3-ethoxy-2-oxopropyl)-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 21147421) has the molecular formula C33H51N3O5 and a molecular weight of 569.79 g/mol. Its IUPAC name is (4aS,8aS)-2-[3-[5-benzyl-3-(3-ethoxy-2-oxopropyl)-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-(3-ethoxy-2-oxopropyl)-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 21147421
• Molecular Formula: C33H51N3O5
• Molecular Weight: 569.79 g/mol
• Exact Mass: 569.38
• IUPAC Name: (4aS,8aS)-2-[3-[5-benzyl-3-(3-ethoxy-2-oxopropyl)-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: CCOCC(=O)CC1CC(Cc2ccccc2)N(CC(O)CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)C1=O
• InChI: InChI=1S/C33H51N3O5/c1-5-41-22-28(37)17-26-16-27(15-23-11-7-6-8-12-23)36(32(26)40)21-29(38)20-35-19-25-14-10-9-13-24(25)18-30(35)31(39)34-33(2,3)4/h6-8,11-12,24-27,29-30,38H,5,9-10,13-22H2,1-4H3,(H,34,39)/t24-,25+,26?,27?,29?,30?/m0/s1
• InChIKey: IAFLYKJHOSMQQB-MVVIDCSJSA-N
• XLogP: 3.60
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.79
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-[3-[5-benzyl-3-(3-ethoxy-2-oxopropyl)-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-(3-ethoxy-2-oxopropyl)-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 21147421) is (4aS,8aS)-2-[3-[5-benzyl-3-(3-ethoxy-2-oxopropyl)-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-(3-ethoxy-2-oxopropyl)-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-(3-ethoxy-2-oxopropyl)-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CCOCC(=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-(3-ethoxy-2-oxopropyl)-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 IAFLYKJHOSMQQB-MVVIDCSJSA-N. The full InChI is InChI=1S/C33H51N3O5/c1-5-41-22-28(37)17-26-16-27(15-23-11-7-6-8-12-23)36(32(26)40)21-29(38)20-35-19-25-14-10-9-13-24(25)18-30(35)31(39)34-33(2,3)4/h6-8,11-12,24-27,29-30,38H,5,9-10,13-22H2,1-4H3,(H,34,39)/t24-,25+,26?,27?,29?,30?/m0/s1.

What are the key properties of (4aS,8aS)-2-[3-[5-benzyl-3-(3-ethoxy-2-oxopropyl)-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-(3-ethoxy-2-oxopropyl)-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 569.79 g/mol, XLogP of 3.60, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aS)-2-[3-[5-benzyl-3-(3-ethoxy-2-oxopropyl)-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 21147421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).