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

C32H47N3O8S2 — CID 175083567

IUPAC(3S,4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;sulfuric acid
SMILESCc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C.O=S(=O)(O)O
InChIInChI=1S/C32H45N3O4S.H2O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);(H2,1,2,3,4)/t22-,23+,26?,27-,29?;/m0./s1
InChIKeyNILADEOKJCLQTL-FSUXHSANSA-N
MW665.88 g/mol
LogP4.09
Rot. Bonds9

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

(3S,4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;sulfuric acid (PubChem CID 175083567) has the molecular formula C32H47N3O8S2 and a molecular weight of 665.88 g/mol. Its IUPAC name is (3S,4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;sulfuric acid.

Molecular Properties

Compound Name(3S,4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;sulfuric acid
PubChem CID175083567
Molecular FormulaC32H47N3O8S2
Molecular Weight665.88 g/mol
Exact Mass665.28
IUPAC Name(3S,4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;sulfuric acid
SMILESCc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C.O=S(=O)(O)O
InChIInChI=1S/C32H45N3O4S.H2O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);(H2,1,2,3,4)/t22-,23+,26?,27-,29?;/m0./s1
InChIKeyNILADEOKJCLQTL-FSUXHSANSA-N
XLogP4.09
TPSA176.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.88
LogP ≤ 54.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3S,4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;sulfuric acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;sulfuric acid?
The IUPAC name of (3S,4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;sulfuric acid (CID 175083567) is (3S,4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;sulfuric acid.
What is the SMILES notation for (3S,4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;sulfuric acid?
The canonical SMILES for (3S,4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;sulfuric acid is Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C.O=S(=O)(O)O.
What is the InChIKey of (3S,4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;sulfuric acid?
The InChIKey is NILADEOKJCLQTL-FSUXHSANSA-N. The full InChI is InChI=1S/C32H45N3O4S.H2O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);(H2,1,2,3,4)/t22-,23+,26?,27-,29?;/m0./s1.
What are the key properties of (3S,4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;sulfuric acid?
(3S,4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;sulfuric acid has a molecular weight of 665.88 g/mol, XLogP of 4.09, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;sulfuric acid is sourced from PubChem (CID 175083567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).