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

C31H34F3N5O4 — CID 122531394

IUPAC(2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(3-methoxypropanoyl)-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)CCOC)c2cc(C(F)(F)F)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O
InChIInChI=1S/C31H34F3N5O4/c1-18(35-2)29(41)37-25-17-38(28(40)12-13-43-3)27-14-20(31(32,33)34)10-11-26(27)39(30(25)42)16-23-21-6-4-5-7-24(21)36-15-22(23)19-8-9-19/h4-7,10-11,14-15,18-19,25,35H,8-9,12-13,16-17H2,1-3H3,(H,37,41)/t18-,25-/m0/s1
InChIKeyVALZCXFFXPZMRL-BVZFJXPGSA-N
MW597.64 g/mol
LogP4.14
Rot. Bonds9

About (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 122531394) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID122531394
Molecular FormulaC31H34F3N5O4
Molecular Weight597.64 g/mol
Exact Mass597.26
IUPAC Name(2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(3-methoxypropanoyl)-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)CCOC)c2cc(C(F)(F)F)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O
InChIInChI=1S/C31H34F3N5O4/c1-18(35-2)29(41)37-25-17-38(28(40)12-13-43-3)27-14-20(31(32,33)34)10-11-26(27)39(30(25)42)16-23-21-6-4-5-7-24(21)36-15-22(23)19-8-9-19/h4-7,10-11,14-15,18-19,25,35H,8-9,12-13,16-17H2,1-3H3,(H,37,41)/t18-,25-/m0/s1
InChIKeyVALZCXFFXPZMRL-BVZFJXPGSA-N
XLogP4.14
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.64
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 122531394) is (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-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)CCOC)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-(3-methoxypropanoyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is VALZCXFFXPZMRL-BVZFJXPGSA-N. The full InChI is InChI=1S/C31H34F3N5O4/c1-18(35-2)29(41)37-25-17-38(28(40)12-13-43-3)27-14-20(31(32,33)34)10-11-26(27)39(30(25)42)16-23-21-6-4-5-7-24(21)36-15-22(23)19-8-9-19/h4-7,10-11,14-15,18-19,25,35H,8-9,12-13,16-17H2,1-3H3,(H,37,41)/t18-,25-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 597.64 g/mol, XLogP of 4.14, 9 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-(3-methoxypropanoyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 122531394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).