(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

C33H35FN4O4 — CID 134311737

IUPAC(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
SMILESNCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)Nc1cc2c(cc1F)CCC2
InChIInChI=1S/C33H35FN4O4/c34-26-17-22-11-6-12-23(22)18-28(26)37-32(41)27(15-16-35)36-33(42)29-19-24-9-4-5-10-25(24)20-38(29)31(40)14-13-30(39)21-7-2-1-3-8-21/h1-5,7-10,17-18,27,29H,6,11-16,19-20,35H2,(H,36,42)(H,37,41)/t27-,29-/m0/s1
InChIKeyMKHZEHOXJIBLHM-YTMVLYRLSA-N
MW570.67 g/mol
LogP3.70
Rot. Bonds10

About (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

(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 (PubChem CID 134311737) has the molecular formula C33H35FN4O4 and a molecular weight of 570.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134311737
Molecular FormulaC33H35FN4O4
Molecular Weight570.67 g/mol
Exact Mass570.26
IUPAC Name(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
SMILESNCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)Nc1cc2c(cc1F)CCC2
InChIInChI=1S/C33H35FN4O4/c34-26-17-22-11-6-12-23(22)18-28(26)37-32(41)27(15-16-35)36-33(42)29-19-24-9-4-5-10-25(24)20-38(29)31(40)14-13-30(39)21-7-2-1-3-8-21/h1-5,7-10,17-18,27,29H,6,11-16,19-20,35H2,(H,36,42)(H,37,41)/t27-,29-/m0/s1
InChIKeyMKHZEHOXJIBLHM-YTMVLYRLSA-N
XLogP3.70
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)Nc1cc2c(cc1F)CCC2.
What is the InChIKey of (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?
The InChIKey is MKHZEHOXJIBLHM-YTMVLYRLSA-N. The full InChI is InChI=1S/C33H35FN4O4/c34-26-17-22-11-6-12-23(22)18-28(26)37-32(41)27(15-16-35)36-33(42)29-19-24-9-4-5-10-25(24)20-38(29)31(40)14-13-30(39)21-7-2-1-3-8-21/h1-5,7-10,17-18,27,29H,6,11-16,19-20,35H2,(H,36,42)(H,37,41)/t27-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 570.67 g/mol, XLogP of 3.70, 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-[(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 is sourced from PubChem (CID 134311737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).