(4aS,8aS)-N-tert-butyl-2-[(3R)-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C32H45N3O3S — CID 70995443

About (4aS,8aS)-N-tert-butyl-2-[(3R)-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(4aS,8aS)-N-tert-butyl-2-[(3R)-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 70995443) has the molecular formula C32H45N3O3S and a molecular weight of 551.80 g/mol. Its IUPAC name is (4aS,8aS)-N-tert-butyl-2-[(3R)-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4aS,8aS)-N-tert-butyl-2-[(3R)-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 70995443
• Molecular Formula: C32H45N3O3S
• Molecular Weight: 551.80 g/mol
• Exact Mass: 551.32
• IUPAC Name: (4aS,8aS)-N-tert-butyl-2-[(3R)-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)N[C@H](CCN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C)CSc1ccccc1
• InChI: InChI=1S/C32H45N3O3S/c1-22-27(15-10-16-29(22)36)30(37)33-25(21-39-26-13-6-5-7-14-26)17-18-35-20-24-12-9-8-11-23(24)19-28(35)31(38)34-32(2,3)4/h5-7,10,13-16,23-25,28,36H,8-9,11-12,17-21H2,1-4H3,(H,33,37)(H,34,38)/t23-,24+,25+,28?/m0/s1
• InChIKey: VLLNYDQILVBQIQ-DPUCTUKRSA-N
• XLogP: 5.78
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.80
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-N-tert-butyl-2-[(3R)-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (4aS,8aS)-N-tert-butyl-2-[(3R)-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 70995443) is (4aS,8aS)-N-tert-butyl-2-[(3R)-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (4aS,8aS)-N-tert-butyl-2-[(3R)-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (4aS,8aS)-N-tert-butyl-2-[(3R)-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is Cc1c(O)cccc1C(=O)N[C@H](CCN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C)CSc1ccccc1.

What is the InChIKey of (4aS,8aS)-N-tert-butyl-2-[(3R)-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The InChIKey is VLLNYDQILVBQIQ-DPUCTUKRSA-N. The full InChI is InChI=1S/C32H45N3O3S/c1-22-27(15-10-16-29(22)36)30(37)33-25(21-39-26-13-6-5-7-14-26)17-18-35-20-24-12-9-8-11-23(24)19-28(35)31(38)34-32(2,3)4/h5-7,10,13-16,23-25,28,36H,8-9,11-12,17-21H2,1-4H3,(H,33,37)(H,34,38)/t23-,24+,25+,28?/m0/s1.

What are the key properties of (4aS,8aS)-N-tert-butyl-2-[(3R)-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

(4aS,8aS)-N-tert-butyl-2-[(3R)-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 551.80 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aS)-N-tert-butyl-2-[(3R)-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 70995443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).