(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

C35H40N4O4 — CID 134311604

IUPAC(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
SMILESCC1(C)CCc2cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]3Cc4ccccc4CN3C(=O)CCC(=O)c3ccccc3)ccc21
InChIInChI=1S/C35H40N4O4/c1-35(2)18-16-25-20-27(12-13-28(25)35)37-33(42)29(17-19-36)38-34(43)30-21-24-10-6-7-11-26(24)22-39(30)32(41)15-14-31(40)23-8-4-3-5-9-23/h3-13,20,29-30H,14-19,21-22,36H2,1-2H3,(H,37,42)(H,38,43)/t29-,30-/m0/s1
InChIKeyZGQBJHUHOZYHLP-KYJUHHDHSA-N
MW580.73 g/mol
LogP4.30
Rot. Bonds10

About (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

(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 (PubChem CID 134311604) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134311604
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Name(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
SMILESCC1(C)CCc2cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]3Cc4ccccc4CN3C(=O)CCC(=O)c3ccccc3)ccc21
InChIInChI=1S/C35H40N4O4/c1-35(2)18-16-25-20-27(12-13-28(25)35)37-33(42)29(17-19-36)38-34(43)30-21-24-10-6-7-11-26(24)22-39(30)32(41)15-14-31(40)23-8-4-3-5-9-23/h3-13,20,29-30H,14-19,21-22,36H2,1-2H3,(H,37,42)(H,38,43)/t29-,30-/m0/s1
InChIKeyZGQBJHUHOZYHLP-KYJUHHDHSA-N
XLogP4.30
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311602
(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)-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)-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
(3S)-N-[(2S)-4-amino-1-(4-chloro-2,5-dimethylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311560
(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-[(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
(3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311569
(3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoro-5-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311567
(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
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3,3-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 146254193

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CCc2cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]3Cc4ccccc4CN3C(=O)CCC(=O)c3ccccc3)ccc21.
What is the InChIKey of (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?
The InChIKey is ZGQBJHUHOZYHLP-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-35(2)18-16-25-20-27(12-13-28(25)35)37-33(42)29(17-19-36)38-34(43)30-21-24-10-6-7-11-26(24)22-39(30)32(41)15-14-31(40)23-8-4-3-5-9-23/h3-13,20,29-30H,14-19,21-22,36H2,1-2H3,(H,37,42)(H,38,43)/t29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 580.73 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134311604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).