(2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride

C34H30BrCl2F4N3O4 — CID 157428466

IUPAC(2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride
SMILESCC[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2cc(Cl)ccc2N(Cc2c(OCC(F)(F)F)ccc3cc(Br)ccc23)C1=O.Cl
InChIInChI=1S/C34H29BrClF4N3O4.ClH/c1-3-19(2)31(44)41-27-17-43(32(45)20-4-9-24(37)10-5-20)29-15-23(36)8-12-28(29)42(33(27)46)16-26-25-11-7-22(35)14-21(25)6-13-30(26)47-18-34(38,39)40;/h4-15,19,27H,3,16-18H2,1-2H3,(H,41,44);1H/t19-,27+;/m1./s1
InChIKeyAZWWRQCOVITJQW-ZLRSFIRASA-N
MW771.43 g/mol
LogP8.48
Rot. Bonds8

About (2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride

(2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride (PubChem CID 157428466) has the molecular formula C34H30BrCl2F4N3O4 and a molecular weight of 771.43 g/mol. Its IUPAC name is (2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride
PubChem CID157428466
Molecular FormulaC34H30BrCl2F4N3O4
Molecular Weight771.43 g/mol
Exact Mass769.07
IUPAC Name(2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride
SMILESCC[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2cc(Cl)ccc2N(Cc2c(OCC(F)(F)F)ccc3cc(Br)ccc23)C1=O.Cl
InChIInChI=1S/C34H29BrClF4N3O4.ClH/c1-3-19(2)31(44)41-27-17-43(32(45)20-4-9-24(37)10-5-20)29-15-23(36)8-12-28(29)42(33(27)46)16-26-25-11-7-22(35)14-21(25)6-13-30(26)47-18-34(38,39)40;/h4-15,19,27H,3,16-18H2,1-2H3,(H,41,44);1H/t19-,27+;/m1./s1
InChIKeyAZWWRQCOVITJQW-ZLRSFIRASA-N
XLogP8.48
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.43
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride with MolForge

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Related Compounds

(2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide
CID 148971901
(2R)-N-[(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-methylbutanamide;hydrochloride
CID 158106937
(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
(2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-[4-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-7-cyano-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 90231685
(2R)-N-[(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-methylbutanamide
CID 149470080
N-[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
CID 118076820
(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-methylsulfonylbenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72711480
N-[(3S)-1-(4-acetamidobenzoyl)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 135305117
N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118076745
N-[7-chloro-5-(4-cyanobenzoyl)-1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118076616
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
(2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 126489691

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride?
The IUPAC name of (2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride (CID 157428466) is (2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride.
What is the SMILES notation for (2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride?
The canonical SMILES for (2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride is CC[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2cc(Cl)ccc2N(Cc2c(OCC(F)(F)F)ccc3cc(Br)ccc23)C1=O.Cl.
What is the InChIKey of (2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride?
The InChIKey is AZWWRQCOVITJQW-ZLRSFIRASA-N. The full InChI is InChI=1S/C34H29BrClF4N3O4.ClH/c1-3-19(2)31(44)41-27-17-43(32(45)20-4-9-24(37)10-5-20)29-15-23(36)8-12-28(29)42(33(27)46)16-26-25-11-7-22(35)14-21(25)6-13-30(26)47-18-34(38,39)40;/h4-15,19,27H,3,16-18H2,1-2H3,(H,41,44);1H/t19-,27+;/m1./s1.
What are the key properties of (2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride?
(2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride has a molecular weight of 771.43 g/mol, XLogP of 8.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride is sourced from PubChem (CID 157428466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).