(3S)-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C37H42N4O6S — CID 146254179

IUPAC(3S)-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCN1CCS(=O)(=O)CC1)C(=O)Nc1ccc2c(c1)CCC2)c1ccccc1
InChIInChI=1S/C37H42N4O6S/c42-34(27-7-2-1-3-8-27)15-16-35(43)41-25-30-10-5-4-9-29(30)24-33(41)37(45)39-32(17-18-40-19-21-48(46,47)22-20-40)36(44)38-31-14-13-26-11-6-12-28(26)23-31/h1-5,7-10,13-14,23,32-33H,6,11-12,15-22,24-25H2,(H,38,44)(H,39,45)/t32-,33-/m0/s1
InChIKeyCCUXHEXMWNENAM-LQJZCPKCSA-N
MW670.83 g/mol
LogP3.34
Rot. Bonds11

About (3S)-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 146254179) has the molecular formula C37H42N4O6S and a molecular weight of 670.83 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID146254179
Molecular FormulaC37H42N4O6S
Molecular Weight670.83 g/mol
Exact Mass670.28
IUPAC Name(3S)-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCN1CCS(=O)(=O)CC1)C(=O)Nc1ccc2c(c1)CCC2)c1ccccc1
InChIInChI=1S/C37H42N4O6S/c42-34(27-7-2-1-3-8-27)15-16-35(43)41-25-30-10-5-4-9-29(30)24-33(41)37(45)39-32(17-18-40-19-21-48(46,47)22-20-40)36(44)38-31-14-13-26-11-6-12-28(26)23-31/h1-5,7-10,13-14,23,32-33H,6,11-12,15-22,24-25H2,(H,38,44)(H,39,45)/t32-,33-/m0/s1
InChIKeyCCUXHEXMWNENAM-LQJZCPKCSA-N
XLogP3.34
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.83
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[(2S)-4-amino-1-[(6-chloro-2,3-dihydro-1H-inden-5-yl)amino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 146254213
4-(4-hydroxypiperidin-1-yl)-2-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 134308055
(3S)-N-[(2S)-4-amino-1-[(1,1-dimethyl-2,3-dihydroinden-5-yl)amino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311604
(3S)-N-[(2S)-4-amino-1-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)amino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311737
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-fluoroanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311571
(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-4-(3-oxopiperazin-1-yl)butan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134312074
(3S)-N-[(2S)-4-amino-1-(3,5-difluoro-4-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134312051
(3S)-N-[(2S)-4-amino-1-[4-fluoro-3-(trifluoromethyl)anilino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311561
[(3S)-4-(4-chloro-3-methylanilino)-4-oxo-3-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-trimethylazanium
CID 153278423
(3S)-N-[(2S)-6-amino-1-(3-fluoroanilino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311554
N-[(2S)-5-(carbamoylamino)-1-(3,4-dichloroanilino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 170258236
(3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311602

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 146254179) is (3S)-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCN1CCS(=O)(=O)CC1)C(=O)Nc1ccc2c(c1)CCC2)c1ccccc1.
What is the InChIKey of (3S)-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CCUXHEXMWNENAM-LQJZCPKCSA-N. The full InChI is InChI=1S/C37H42N4O6S/c42-34(27-7-2-1-3-8-27)15-16-35(43)41-25-30-10-5-4-9-29(30)24-33(41)37(45)39-32(17-18-40-19-21-48(46,47)22-20-40)36(44)38-31-14-13-26-11-6-12-28(26)23-31/h1-5,7-10,13-14,23,32-33H,6,11-12,15-22,24-25H2,(H,38,44)(H,39,45)/t32-,33-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 670.83 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 146254179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).