2-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C33H30BrCl2N5O4 — CID 140741414

IUPAC2-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)c2cc(Cl)ccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIInChI=1S/C33H29BrClN5O4.ClH/c1-33(38-2,32(37)43)26-18-40(30(41)20-6-4-19(16-36)5-7-20)28-15-23(35)10-12-27(28)39(31(26)42)17-25-24-11-9-22(34)14-21(24)8-13-29(25)44-3;/h4-15,26,38H,17-18H2,1-3H3,(H2,37,43);1H/t26-,33?;/m1./s1
InChIKeyARHRVOHVVQTVNW-RFPNNXOYSA-N
MW711.44 g/mol
LogP5.83
Rot. Bonds7

About 2-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

2-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 140741414) has the molecular formula C33H30BrCl2N5O4 and a molecular weight of 711.44 g/mol. Its IUPAC name is 2-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID140741414
Molecular FormulaC33H30BrCl2N5O4
Molecular Weight711.44 g/mol
Exact Mass709.09
IUPAC Name2-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)c2cc(Cl)ccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIInChI=1S/C33H29BrClN5O4.ClH/c1-33(38-2,32(37)43)26-18-40(30(41)20-6-4-19(16-36)5-7-20)28-15-23(35)10-12-27(28)39(31(26)42)17-25-24-11-9-22(34)14-21(24)8-13-29(25)44-3;/h4-15,26,38H,17-18H2,1-3H3,(H2,37,43);1H/t26-,33?;/m1./s1
InChIKeyARHRVOHVVQTVNW-RFPNNXOYSA-N
XLogP5.83
TPSA128.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.44
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741386
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 140741307
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(trifluoromethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 140741207
(2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118077330
2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 140741187
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741137
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 140741115
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1-methylpyrazole-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741153
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 140741149
2-[(3S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 140741213
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741180
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1-methylpyrazole-3-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741148

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The IUPAC name of 2-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 140741414) is 2-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for 2-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The canonical SMILES for 2-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)c2cc(Cl)ccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl.
What is the InChIKey of 2-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is ARHRVOHVVQTVNW-RFPNNXOYSA-N. The full InChI is InChI=1S/C33H29BrClN5O4.ClH/c1-33(38-2,32(37)43)26-18-40(30(41)20-6-4-19(16-36)5-7-20)28-15-23(35)10-12-27(28)39(31(26)42)17-25-24-11-9-22(34)14-21(24)8-13-29(25)44-3;/h4-15,26,38H,17-18H2,1-3H3,(H2,37,43);1H/t26-,33?;/m1./s1.
What are the key properties of 2-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
2-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 711.44 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 140741414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).