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

C35H45N3O4S — CID 71592516

IUPAC(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-3-(4-thiophen-2-ylphenyl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](c1ccc(-c2cccs2)cc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C35H45N3O4S/c1-22-27(11-7-12-29(22)39)33(41)36-32(24-16-14-23(15-17-24)31-13-8-18-43-31)30(40)21-38-20-26-10-6-5-9-25(26)19-28(38)34(42)37-35(2,3)4/h7-8,11-18,25-26,28,30,32,39-40H,5-6,9-10,19-21H2,1-4H3,(H,36,41)(H,37,42)/t25-,26+,28-,30+,32-/m0/s1
InChIKeyIFFKJKWVLXMLBC-UCPGKQEZSA-N
MW603.83 g/mol
LogP6.06
Rot. Bonds8

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

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-3-(4-thiophen-2-ylphenyl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 71592516) has the molecular formula C35H45N3O4S and a molecular weight of 603.83 g/mol. Its IUPAC name is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-3-(4-thiophen-2-ylphenyl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-3-(4-thiophen-2-ylphenyl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID71592516
Molecular FormulaC35H45N3O4S
Molecular Weight603.83 g/mol
Exact Mass603.31
IUPAC Name(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-3-(4-thiophen-2-ylphenyl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](c1ccc(-c2cccs2)cc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C35H45N3O4S/c1-22-27(11-7-12-29(22)39)33(41)36-32(24-16-14-23(15-17-24)31-13-8-18-43-31)30(40)21-38-20-26-10-6-5-9-25(26)19-28(38)34(42)37-35(2,3)4/h7-8,11-18,25-26,28,30,32,39-40H,5-6,9-10,19-21H2,1-4H3,(H,36,41)(H,37,42)/t25-,26+,28-,30+,32-/m0/s1
InChIKeyIFFKJKWVLXMLBC-UCPGKQEZSA-N
XLogP6.06
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.83
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-3-(4-thiophen-2-ylphenyl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S,4aR,8aR)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 15380025
(3R,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 15380026
(3S,4aS,8aS)-N-tert-butyl-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 5279250
(4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 12047302
N-tert-butyl-2-[(2R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 121366724
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59918692
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;methanesulfonic acid
CID 91826470
(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
(2S)-N-[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-(4-thiophen-2-ylphenyl)propyl]-2-(quinoline-2-carbonylamino)butanediamide
CID 71592561
(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
(6S)-N-tert-butyl-5-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]pentyl]-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine-6-carboxamide
CID 59964823
(3S,4aS,8aS)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-N-iodo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142221819

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-3-(4-thiophen-2-ylphenyl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-3-(4-thiophen-2-ylphenyl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 71592516) is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-3-(4-thiophen-2-ylphenyl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-3-(4-thiophen-2-ylphenyl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-3-(4-thiophen-2-ylphenyl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](c1ccc(-c2cccs2)cc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-3-(4-thiophen-2-ylphenyl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IFFKJKWVLXMLBC-UCPGKQEZSA-N. The full InChI is InChI=1S/C35H45N3O4S/c1-22-27(11-7-12-29(22)39)33(41)36-32(24-16-14-23(15-17-24)31-13-8-18-43-31)30(40)21-38-20-26-10-6-5-9-25(26)19-28(38)34(42)37-35(2,3)4/h7-8,11-18,25-26,28,30,32,39-40H,5-6,9-10,19-21H2,1-4H3,(H,36,41)(H,37,42)/t25-,26+,28-,30+,32-/m0/s1.
What are the key properties of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-3-(4-thiophen-2-ylphenyl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-3-(4-thiophen-2-ylphenyl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 603.83 g/mol, XLogP of 6.06, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-3-(4-thiophen-2-ylphenyl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 71592516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).