(2S)-N-[(3S)-7-cyano-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C34H29ClF2N6O4 — CID 118077273

About (2S)-N-[(3S)-7-cyano-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

(2S)-N-[(3S)-7-cyano-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 118077273) has the molecular formula C34H29ClF2N6O4 and a molecular weight of 659.09 g/mol. Its IUPAC name is (2S)-N-[(3S)-7-cyano-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-7-cyano-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 118077273
• Molecular Formula: C34H29ClF2N6O4
• Molecular Weight: 659.09 g/mol
• Exact Mass: 658.19
• IUPAC Name: (2S)-N-[(3S)-7-cyano-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C#N)cc2)c2cc(C#N)ccc2N(Cc2c(OC(F)F)ccc3ccccc23)C1=O.Cl
• InChI: InChI=1S/C34H28F2N6O4.ClH/c1-20(39-2)31(43)40-27-19-42(32(44)24-10-7-21(16-37)8-11-24)29-15-22(17-38)9-13-28(29)41(33(27)45)18-26-25-6-4-3-5-23(25)12-14-30(26)46-34(35)36;/h3-15,20,27,34,39H,18-19H2,1-2H3,(H,40,43);1H/t20-,27-;/m0./s1
• InChIKey: KGGVFODYXZJOOQ-OBRDHALPSA-N
• XLogP: 4.89
• TPSA: 138.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.09
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-7-cyano-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The IUPAC name of (2S)-N-[(3S)-7-cyano-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 118077273) is (2S)-N-[(3S)-7-cyano-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

What is the SMILES notation for (2S)-N-[(3S)-7-cyano-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The canonical SMILES for (2S)-N-[(3S)-7-cyano-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C#N)cc2)c2cc(C#N)ccc2N(Cc2c(OC(F)F)ccc3ccccc23)C1=O.Cl.

What is the InChIKey of (2S)-N-[(3S)-7-cyano-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The InChIKey is KGGVFODYXZJOOQ-OBRDHALPSA-N. The full InChI is InChI=1S/C34H28F2N6O4.ClH/c1-20(39-2)31(43)40-27-19-42(32(44)24-10-7-21(16-37)8-11-24)29-15-22(17-38)9-13-28(29)41(33(27)45)18-26-25-6-4-3-5-23(25)12-14-30(26)46-34(35)36;/h3-15,20,27,34,39H,18-19H2,1-2H3,(H,40,43);1H/t20-,27-;/m0./s1.

What are the key properties of (2S)-N-[(3S)-7-cyano-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

(2S)-N-[(3S)-7-cyano-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 659.09 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-7-cyano-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 118077273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).