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

C34H45N3O4S — CID 45103989

IUPAC(3S,4aS,8aS)-2-[(2R,3S)-4-(1-benzothiophen-2-yl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1cc2ccccc2s1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C34H45N3O4S/c1-21-26(13-9-14-29(21)38)32(40)35-27(18-25-16-23-11-7-8-15-31(23)42-25)30(39)20-37-19-24-12-6-5-10-22(24)17-28(37)33(41)36-34(2,3)4/h7-9,11,13-16,22,24,27-28,30,38-39H,5-6,10,12,17-20H2,1-4H3,(H,35,40)(H,36,41)/t22-,24+,27-,28-,30+/m0/s1
InChIKeyFDKCMKCKCOAXOX-HQGUKNTCSA-N
MW591.82 g/mol
LogP5.41
Rot. Bonds8

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

(3S,4aS,8aS)-2-[(2R,3S)-4-(1-benzothiophen-2-yl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 45103989) has the molecular formula C34H45N3O4S and a molecular weight of 591.82 g/mol. Its IUPAC name is (3S,4aS,8aS)-2-[(2R,3S)-4-(1-benzothiophen-2-yl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aS)-2-[(2R,3S)-4-(1-benzothiophen-2-yl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID45103989
Molecular FormulaC34H45N3O4S
Molecular Weight591.82 g/mol
Exact Mass591.31
IUPAC Name(3S,4aS,8aS)-2-[(2R,3S)-4-(1-benzothiophen-2-yl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1cc2ccccc2s1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C34H45N3O4S/c1-21-26(13-9-14-29(21)38)32(40)35-27(18-25-16-23-11-7-8-15-31(23)42-25)30(39)20-37-19-24-12-6-5-10-22(24)17-28(37)33(41)36-34(2,3)4/h7-9,11,13-16,22,24,27-28,30,38-39H,5-6,10,12,17-20H2,1-4H3,(H,35,40)(H,36,41)/t22-,24+,27-,28-,30+/m0/s1
InChIKeyFDKCMKCKCOAXOX-HQGUKNTCSA-N
XLogP5.41
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.82
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-2-[(2R,3S)-4-(1-benzothiophen-2-yl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S,4aS,8aS)-2-[(2R,3S)-4-(1-benzothiophen-2-yl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 45103989) is (3S,4aS,8aS)-2-[(2R,3S)-4-(1-benzothiophen-2-yl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aS)-2-[(2R,3S)-4-(1-benzothiophen-2-yl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S,4aS,8aS)-2-[(2R,3S)-4-(1-benzothiophen-2-yl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1cc2ccccc2s1)[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)-2-[(2R,3S)-4-(1-benzothiophen-2-yl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is FDKCMKCKCOAXOX-HQGUKNTCSA-N. The full InChI is InChI=1S/C34H45N3O4S/c1-21-26(13-9-14-29(21)38)32(40)35-27(18-25-16-23-11-7-8-15-31(23)42-25)30(39)20-37-19-24-12-6-5-10-22(24)17-28(37)33(41)36-34(2,3)4/h7-9,11,13-16,22,24,27-28,30,38-39H,5-6,10,12,17-20H2,1-4H3,(H,35,40)(H,36,41)/t22-,24+,27-,28-,30+/m0/s1.
What are the key properties of (3S,4aS,8aS)-2-[(2R,3S)-4-(1-benzothiophen-2-yl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
(3S,4aS,8aS)-2-[(2R,3S)-4-(1-benzothiophen-2-yl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 591.82 g/mol, XLogP of 5.41, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-2-[(2R,3S)-4-(1-benzothiophen-2-yl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 45103989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).