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

C27H31N5O3 — CID 73427080

IUPAC(2S)-N-[(3S,4S)-5-acetyl-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)cnc3ccccc23)c2ccccc2N(C(C)=O)[C@H]1C
InChIInChI=1S/C27H31N5O3/c1-16-14-29-22-11-7-6-10-20(22)21(16)15-31-23-12-8-9-13-24(23)32(19(4)33)18(3)25(27(31)35)30-26(34)17(2)28-5/h6-14,17-18,25,28H,15H2,1-5H3,(H,30,34)/t17-,18-,25-/m0/s1
InChIKeyYYCXQMKDRLZUKM-RPPIVITFSA-N
MW473.58 g/mol
LogP2.92
Rot. Bonds5

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

(2S)-N-[(3S,4S)-5-acetyl-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 73427080) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-5-acetyl-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-5-acetyl-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID73427080
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name(2S)-N-[(3S,4S)-5-acetyl-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)cnc3ccccc23)c2ccccc2N(C(C)=O)[C@H]1C
InChIInChI=1S/C27H31N5O3/c1-16-14-29-22-11-7-6-10-20(22)21(16)15-31-23-12-8-9-13-24(23)32(19(4)33)18(3)25(27(31)35)30-26(34)17(2)28-5/h6-14,17-18,25,28H,15H2,1-5H3,(H,30,34)/t17-,18-,25-/m0/s1
InChIKeyYYCXQMKDRLZUKM-RPPIVITFSA-N
XLogP2.92
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-5-acetyl-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S,4S)-5-acetyl-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 73427080) is (2S)-N-[(3S,4S)-5-acetyl-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S,4S)-5-acetyl-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S,4S)-5-acetyl-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)cnc3ccccc23)c2ccccc2N(C(C)=O)[C@H]1C.
What is the InChIKey of (2S)-N-[(3S,4S)-5-acetyl-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is YYCXQMKDRLZUKM-RPPIVITFSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-16-14-29-22-11-7-6-10-20(22)21(16)15-31-23-12-8-9-13-24(23)32(19(4)33)18(3)25(27(31)35)30-26(34)17(2)28-5/h6-14,17-18,25,28H,15H2,1-5H3,(H,30,34)/t17-,18-,25-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-5-acetyl-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S,4S)-5-acetyl-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 473.58 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-5-acetyl-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 73427080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).