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

C31H34F3N5O5S — CID 122531462

IUPAC(2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(3-methylsulfonylpropanoyl)-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)CCS(C)(=O)=O)c2cc(C(F)(F)F)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O
InChIInChI=1S/C31H34F3N5O5S/c1-18(35-2)29(41)37-25-17-38(28(40)12-13-45(3,43)44)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
InChIKeyPAIBPSYLXUOLDV-BVZFJXPGSA-N
MW645.70 g/mol
LogP3.54
Rot. Bonds9

About (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(3-methylsulfonylpropanoyl)-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-methylsulfonylpropanoyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 122531462) has the molecular formula C31H34F3N5O5S and a molecular weight of 645.70 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(3-methylsulfonylpropanoyl)-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-methylsulfonylpropanoyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID122531462
Molecular FormulaC31H34F3N5O5S
Molecular Weight645.70 g/mol
Exact Mass645.22
IUPAC Name(2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(3-methylsulfonylpropanoyl)-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)CCS(C)(=O)=O)c2cc(C(F)(F)F)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O
InChIInChI=1S/C31H34F3N5O5S/c1-18(35-2)29(41)37-25-17-38(28(40)12-13-45(3,43)44)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
InChIKeyPAIBPSYLXUOLDV-BVZFJXPGSA-N
XLogP3.54
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.70
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(3-methylsulfonylpropanoyl)-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-methylsulfonylpropanoyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 122531462) is (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(3-methylsulfonylpropanoyl)-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-methylsulfonylpropanoyl)-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-methylsulfonylpropanoyl)-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)CCS(C)(=O)=O)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-methylsulfonylpropanoyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is PAIBPSYLXUOLDV-BVZFJXPGSA-N. The full InChI is InChI=1S/C31H34F3N5O5S/c1-18(35-2)29(41)37-25-17-38(28(40)12-13-45(3,43)44)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-methylsulfonylpropanoyl)-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-methylsulfonylpropanoyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 645.70 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(3-methylsulfonylpropanoyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 122531462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).