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

C33H34N4O3 — CID 118076993

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

(2S)-2-(methylamino)-N-[(3S)-1-(4-methylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 118076993) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-1-(4-methylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[(3S)-1-(4-methylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• PubChem CID: 118076993
• Molecular Formula: C33H34N4O3
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.26
• IUPAC Name: (2S)-2-(methylamino)-N-[(3S)-1-(4-methylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C)cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
• InChI: InChI=1S/C33H34N4O3/c1-21-13-16-25(17-14-21)32(39)37-20-28(35-31(38)23(3)34-4)33(40)36(29-11-7-8-12-30(29)37)19-27-22(2)15-18-24-9-5-6-10-26(24)27/h5-18,23,28,34H,19-20H2,1-4H3,(H,35,38)/t23-,28-/m0/s1
• InChIKey: BNEMMKNURWYWKH-FIPFOOKPSA-N
• XLogP: 4.74
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(3S)-1-(4-methylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-1-(4-methylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (CID 118076993) is (2S)-2-(methylamino)-N-[(3S)-1-(4-methylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

What is the SMILES notation for (2S)-2-(methylamino)-N-[(3S)-1-(4-methylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-1-(4-methylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C)cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.

What is the InChIKey of (2S)-2-(methylamino)-N-[(3S)-1-(4-methylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

The InChIKey is BNEMMKNURWYWKH-FIPFOOKPSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-21-13-16-25(17-14-21)32(39)37-20-28(35-31(38)23(3)34-4)33(40)36(29-11-7-8-12-30(29)37)19-27-22(2)15-18-24-9-5-6-10-26(24)27/h5-18,23,28,34H,19-20H2,1-4H3,(H,35,38)/t23-,28-/m0/s1.

What are the key properties of (2S)-2-(methylamino)-N-[(3S)-1-(4-methylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

(2S)-2-(methylamino)-N-[(3S)-1-(4-methylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 534.66 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[(3S)-1-(4-methylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 118076993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).