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

C29H33N5O3 — CID 73425655

IUPAC(2S)-N-[(3S,4S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-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(C3CC3)cnc3ccccc23)c2ccccc2N(C(C)=O)[C@H]1C
InChIInChI=1S/C29H33N5O3/c1-17(30-4)28(36)32-27-18(2)34(19(3)35)26-12-8-7-11-25(26)33(29(27)37)16-23-21-9-5-6-10-24(21)31-15-22(23)20-13-14-20/h5-12,15,17-18,20,27,30H,13-14,16H2,1-4H3,(H,32,36)/t17-,18-,27-/m0/s1
InChIKeyYNDJSCYVSRFGDS-VFUKXHBFSA-N
MW499.62 g/mol
LogP3.49
Rot. Bonds6

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

(2S)-N-[(3S,4S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 73425655) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID73425655
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name(2S)-N-[(3S,4S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-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(C3CC3)cnc3ccccc23)c2ccccc2N(C(C)=O)[C@H]1C
InChIInChI=1S/C29H33N5O3/c1-17(30-4)28(36)32-27-18(2)34(19(3)35)26-12-8-7-11-25(26)33(29(27)37)16-23-21-9-5-6-10-24(21)31-15-22(23)20-13-14-20/h5-12,15,17-18,20,27,30H,13-14,16H2,1-4H3,(H,32,36)/t17-,18-,27-/m0/s1
InChIKeyYNDJSCYVSRFGDS-VFUKXHBFSA-N
XLogP3.49
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3S,4S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-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,4S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S,4S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 73425655) is (2S)-N-[(3S,4S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-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-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S,4S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-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(C3CC3)cnc3ccccc23)c2ccccc2N(C(C)=O)[C@H]1C.
What is the InChIKey of (2S)-N-[(3S,4S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is YNDJSCYVSRFGDS-VFUKXHBFSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-17(30-4)28(36)32-27-18(2)34(19(3)35)26-12-8-7-11-25(26)33(29(27)37)16-23-21-9-5-6-10-24(21)31-15-22(23)20-13-14-20/h5-12,15,17-18,20,27,30H,13-14,16H2,1-4H3,(H,32,36)/t17-,18-,27-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S,4S)-5-acetyl-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 499.62 g/mol, XLogP of 3.49, 6 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-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 73425655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).