(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

C25H39N3O4S — CID 59964823

IUPAC(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
SMILESCCC(NC(=O)c1cccc(O)c1C)C(O)CN1CC2CCSC2C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C25H39N3O4S/c1-6-18(26-23(31)17-8-7-9-20(29)15(17)2)21(30)14-28-13-16-10-11-33-22(16)12-19(28)24(32)27-25(3,4)5/h7-9,16,18-19,21-22,29-30H,6,10-14H2,1-5H3,(H,26,31)(H,27,32)/t16?,18?,19-,21?,22?/m0/s1
InChIKeyGDMRYOLYLNFBJB-CJARGZMBSA-N
MW477.67 g/mol
LogP2.68
Rot. Bonds7

About (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

(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 (PubChem CID 59964823) has the molecular formula C25H39N3O4S and a molecular weight of 477.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59964823
Molecular FormulaC25H39N3O4S
Molecular Weight477.67 g/mol
Exact Mass477.27
IUPAC Name(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
SMILESCCC(NC(=O)c1cccc(O)c1C)C(O)CN1CC2CCSC2C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C25H39N3O4S/c1-6-18(26-23(31)17-8-7-9-20(29)15(17)2)21(30)14-28-13-16-10-11-33-22(16)12-19(28)24(32)27-25(3,4)5/h7-9,16,18-19,21-22,29-30H,6,10-14H2,1-5H3,(H,26,31)(H,27,32)/t16?,18?,19-,21?,22?/m0/s1
InChIKeyGDMRYOLYLNFBJB-CJARGZMBSA-N
XLogP2.68
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
[3-[[1-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypentan-3-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate
CID 20624775
(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)-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
(3aR,7aS)-5-(3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine-6-carboxamide
CID 59041396
(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
(2S,4aS,8aS)-N-tert-butyl-1-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 11103752

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(NC(=O)c1cccc(O)c1C)C(O)CN1CC2CCSC2C[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of (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?
The InChIKey is GDMRYOLYLNFBJB-CJARGZMBSA-N. The full InChI is InChI=1S/C25H39N3O4S/c1-6-18(26-23(31)17-8-7-9-20(29)15(17)2)21(30)14-28-13-16-10-11-33-22(16)12-19(28)24(32)27-25(3,4)5/h7-9,16,18-19,21-22,29-30H,6,10-14H2,1-5H3,(H,26,31)(H,27,32)/t16?,18?,19-,21?,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.67 g/mol, XLogP of 2.68, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59964823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).