(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide

C28H33N5O5S — CID 73427179

IUPAC(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)cnc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIInChI=1S/C28H33N5O5S/c1-17-14-30-22-11-7-6-10-20(22)21(17)15-32-23-12-8-9-13-24(23)33(25(34)16-39(5,37)38)19(3)26(28(32)36)31-27(35)18(2)29-4/h6-14,18-19,26,29H,15-16H2,1-5H3,(H,31,35)/t18-,19-,26-/m0/s1
InChIKeyJKVAHJNLGRWRBH-DGUDUIIESA-N
MW551.67 g/mol
LogP1.95
Rot. Bonds7

About (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide

(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 73427179) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide
PubChem CID73427179
Molecular FormulaC28H33N5O5S
Molecular Weight551.67 g/mol
Exact Mass551.22
IUPAC Name(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)cnc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIInChI=1S/C28H33N5O5S/c1-17-14-30-22-11-7-6-10-20(22)21(17)15-32-23-12-8-9-13-24(23)33(25(34)16-39(5,37)38)19(3)26(28(32)36)31-27(35)18(2)29-4/h6-14,18-19,26,29H,15-16H2,1-5H3,(H,31,35)/t18-,19-,26-/m0/s1
InChIKeyJKVAHJNLGRWRBH-DGUDUIIESA-N
XLogP1.95
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide (CID 73427179) is (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)cnc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.
What is the InChIKey of (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The InChIKey is JKVAHJNLGRWRBH-DGUDUIIESA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-17-14-30-22-11-7-6-10-20(22)21(17)15-32-23-12-8-9-13-24(23)33(25(34)16-39(5,37)38)19(3)26(28(32)36)31-27(35)18(2)29-4/h6-14,18-19,26,29H,15-16H2,1-5H3,(H,31,35)/t18-,19-,26-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide?
(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 551.67 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 73427179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).