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

C34H34N4O4 — CID 118077058

IUPAC(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
InChIInChI=1S/C34H34N4O4/c1-21-13-14-25-9-5-6-10-27(25)28(21)19-37-30-11-7-8-12-31(30)38(20-29(34(37)42)36-32(40)22(2)35-4)33(41)26-17-15-24(16-18-26)23(3)39/h5-18,22,29,35H,19-20H2,1-4H3,(H,36,40)/t22-,29-/m0/s1
InChIKeyFPRVCZFEMZUZRG-ZTOMLWHTSA-N
MW562.67 g/mol
LogP4.64
Rot. Bonds7

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

(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118077058) has the molecular formula C34H34N4O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID118077058
Molecular FormulaC34H34N4O4
Molecular Weight562.67 g/mol
Exact Mass562.26
IUPAC Name(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
InChIInChI=1S/C34H34N4O4/c1-21-13-14-25-9-5-6-10-27(25)28(21)19-37-30-11-7-8-12-31(30)38(20-29(34(37)42)36-32(40)22(2)35-4)33(41)26-17-15-24(16-18-26)23(3)39/h5-18,22,29,35H,19-20H2,1-4H3,(H,36,40)/t22-,29-/m0/s1
InChIKeyFPRVCZFEMZUZRG-ZTOMLWHTSA-N
XLogP4.64
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118077058) is (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is FPRVCZFEMZUZRG-ZTOMLWHTSA-N. The full InChI is InChI=1S/C34H34N4O4/c1-21-13-14-25-9-5-6-10-27(25)28(21)19-37-30-11-7-8-12-31(30)38(20-29(34(37)42)36-32(40)22(2)35-4)33(41)26-17-15-24(16-18-26)23(3)39/h5-18,22,29,35H,19-20H2,1-4H3,(H,36,40)/t22-,29-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 562.67 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118077058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).