(2S)-N-[(3S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C29H30F3N5O3 — CID 118076598

IUPAC(2S)-N-[(3S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2cc(C(F)(F)F)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O
InChIInChI=1S/C29H30F3N5O3/c1-16(33-3)27(39)35-24-15-36(17(2)38)26-12-19(29(30,31)32)10-11-25(26)37(28(24)40)14-22-20-6-4-5-7-23(20)34-13-21(22)18-8-9-18/h4-7,10-13,16,18,24,33H,8-9,14-15H2,1-3H3,(H,35,39)/t16-,24-/m0/s1
InChIKeyDRGYOURAEOQZMK-FYSMJZIKSA-N
MW553.59 g/mol
LogP4.12
Rot. Bonds6

About (2S)-N-[(3S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118076598) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID118076598
Molecular FormulaC29H30F3N5O3
Molecular Weight553.59 g/mol
Exact Mass553.23
IUPAC Name(2S)-N-[(3S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2cc(C(F)(F)F)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O
InChIInChI=1S/C29H30F3N5O3/c1-16(33-3)27(39)35-24-15-36(17(2)38)26-12-19(29(30,31)32)10-11-25(26)37(28(24)40)14-22-20-6-4-5-7-23(20)34-13-21(22)18-8-9-18/h4-7,10-13,16,18,24,33H,8-9,14-15H2,1-3H3,(H,35,39)/t16-,24-/m0/s1
InChIKeyDRGYOURAEOQZMK-FYSMJZIKSA-N
XLogP4.12
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide
CID 5326914
(S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S)-2,2,2-trifluoro-1-(4-(quinolin-6-yl)phenyl)ethylamino)pentanamide
CID 46231379
N-[2-(4-Methylpiperazin-1-Yl)-5-(Quinolin-3-Yl)phenyl]-6-Oxo-4-(Trifluoromethyl)-1,6-Dihydropyridine-3-Carboxamide
CID 76871930
(S)-2-((R)-3-Isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1-yl)-N-methyl-3-naphthalen-2-yl-propionamide
CID 12109932
3-(3,4-dihydro-2H-quinolin-1-yl)-N-quinolin-8-ylpropanamide
CID 109035056
2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxo-N-[4-(trifluoromethyl)phenyl]acetamide
CID 139295378
N-[4-(difluoromethyl)phenyl]-2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide
CID 139296002
N-(4-cyanophenyl)-2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide
CID 155280243
US10202368, Example 51
CID 132114473
(S)-2-[(S)-3-Isobutyl-4-(3-methyl-quinolin-5-ylmethyl)-2,5-dioxo-[1,4]diazepan-1-yl]-N-methyl-3-naphthalen-2-yl-propionamide
CID 12109929
2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(5-quinolinylmethyl)acetamide
CID 16189098
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-8-ylpyrrolidine-2-carboxamide
CID 44182258

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118076598) is (2S)-N-[(3S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2cc(C(F)(F)F)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is DRGYOURAEOQZMK-FYSMJZIKSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c1-16(33-3)27(39)35-24-15-36(17(2)38)26-12-19(29(30,31)32)10-11-25(26)37(28(24)40)14-22-20-6-4-5-7-23(20)34-13-21(22)18-8-9-18/h4-7,10-13,16,18,24,33H,8-9,14-15H2,1-3H3,(H,35,39)/t16-,24-/m0/s1.
What are the key properties of (2S)-N-[(3S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 553.59 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118076598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).