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

C27H31N5O5S — CID 73427183

IUPAC(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-1-(quinolin-4-ylmethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2ccnc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIInChI=1S/C27H31N5O5S/c1-17(28-3)26(34)30-25-18(2)32(24(33)16-38(4,36)37)23-12-8-7-11-22(23)31(27(25)35)15-19-13-14-29-21-10-6-5-9-20(19)21/h5-14,17-18,25,28H,15-16H2,1-4H3,(H,30,34)/t17-,18-,25-/m0/s1
InChIKeyNESPDUUAGUFDTI-RPPIVITFSA-N
MW537.64 g/mol
LogP1.64
Rot. Bonds7

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

(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-1-(quinolin-4-ylmethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 73427183) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-1-(quinolin-4-ylmethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-1-(quinolin-4-ylmethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide
PubChem CID73427183
Molecular FormulaC27H31N5O5S
Molecular Weight537.64 g/mol
Exact Mass537.20
IUPAC Name(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-1-(quinolin-4-ylmethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2ccnc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIInChI=1S/C27H31N5O5S/c1-17(28-3)26(34)30-25-18(2)32(24(33)16-38(4,36)37)23-12-8-7-11-22(23)31(27(25)35)15-19-13-14-29-21-10-6-5-9-20(19)21/h5-14,17-18,25,28H,15-16H2,1-4H3,(H,30,34)/t17-,18-,25-/m0/s1
InChIKeyNESPDUUAGUFDTI-RPPIVITFSA-N
XLogP1.64
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-1-(quinolin-4-ylmethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-1-(quinolin-4-ylmethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide (CID 73427183) is (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-1-(quinolin-4-ylmethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-1-(quinolin-4-ylmethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-1-(quinolin-4-ylmethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2ccnc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.
What is the InChIKey of (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-1-(quinolin-4-ylmethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The InChIKey is NESPDUUAGUFDTI-RPPIVITFSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-17(28-3)26(34)30-25-18(2)32(24(33)16-38(4,36)37)23-12-8-7-11-22(23)31(27(25)35)15-19-13-14-29-21-10-6-5-9-20(19)21/h5-14,17-18,25,28H,15-16H2,1-4H3,(H,30,34)/t17-,18-,25-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-1-(quinolin-4-ylmethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide?
(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-1-(quinolin-4-ylmethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 537.64 g/mol, XLogP of 1.64, 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-5-(2-methylsulfonylacetyl)-2-oxo-1-(quinolin-4-ylmethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 73427183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).