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

C33H36F3N5O4 — CID 122531420

IUPAC(2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(oxane-4-carbonyl)-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(=O)C2CCOCC2)c2cc(C(F)(F)F)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O
InChIInChI=1S/C33H36F3N5O4/c1-19(37-2)30(42)39-27-18-41(31(43)21-11-13-45-14-12-21)29-15-22(33(34,35)36)9-10-28(29)40(32(27)44)17-25-23-5-3-4-6-26(23)38-16-24(25)20-7-8-20/h3-6,9-10,15-16,19-21,27,37H,7-8,11-14,17-18H2,1-2H3,(H,39,42)/t19-,27-/m0/s1
InChIKeyRWPQAGGULLKRTG-PPHZAIPVSA-N
MW623.68 g/mol
LogP4.53
Rot. Bonds7

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

(2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(oxane-4-carbonyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 122531420) has the molecular formula C33H36F3N5O4 and a molecular weight of 623.68 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(oxane-4-carbonyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(oxane-4-carbonyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID122531420
Molecular FormulaC33H36F3N5O4
Molecular Weight623.68 g/mol
Exact Mass623.27
IUPAC Name(2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(oxane-4-carbonyl)-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(=O)C2CCOCC2)c2cc(C(F)(F)F)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O
InChIInChI=1S/C33H36F3N5O4/c1-19(37-2)30(42)39-27-18-41(31(43)21-11-13-45-14-12-21)29-15-22(33(34,35)36)9-10-28(29)40(32(27)44)17-25-23-5-3-4-6-26(23)38-16-24(25)20-7-8-20/h3-6,9-10,15-16,19-21,27,37H,7-8,11-14,17-18H2,1-2H3,(H,39,42)/t19-,27-/m0/s1
InChIKeyRWPQAGGULLKRTG-PPHZAIPVSA-N
XLogP4.53
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.68
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(oxane-4-carbonyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(oxane-4-carbonyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 122531420) is (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(oxane-4-carbonyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(oxane-4-carbonyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(oxane-4-carbonyl)-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(=O)C2CCOCC2)c2cc(C(F)(F)F)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(oxane-4-carbonyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is RWPQAGGULLKRTG-PPHZAIPVSA-N. The full InChI is InChI=1S/C33H36F3N5O4/c1-19(37-2)30(42)39-27-18-41(31(43)21-11-13-45-14-12-21)29-15-22(33(34,35)36)9-10-28(29)40(32(27)44)17-25-23-5-3-4-6-26(23)38-16-24(25)20-7-8-20/h3-6,9-10,15-16,19-21,27,37H,7-8,11-14,17-18H2,1-2H3,(H,39,42)/t19-,27-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(oxane-4-carbonyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(oxane-4-carbonyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 623.68 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(oxane-4-carbonyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 122531420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).