[(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate

C34H31N3O4 — CID 70245884

IUPAC[(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate
SMILESCC(=O)O[C@@H]1CCC2=C(C1)N1CC=CC1=CC(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)N2
InChIInChI=1S/C34H31N3O4/c1-22(38)41-27-17-18-30-32(21-27)37-19-7-10-26(37)20-31(36-30)33(39)24-13-15-25(16-14-24)35-34(40)29-12-6-5-11-28(29)23-8-3-2-4-9-23/h2-16,20,27,31,36H,17-19,21H2,1H3,(H,35,40)/t27-,31?/m1/s1
InChIKeyUABOJSJMAPVXBH-RCEYKGAOSA-N
MW545.64 g/mol
LogP5.84
Rot. Bonds6

About [(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate

[(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate (PubChem CID 70245884) has the molecular formula C34H31N3O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is [(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate
PubChem CID70245884
Molecular FormulaC34H31N3O4
Molecular Weight545.64 g/mol
Exact Mass545.23
IUPAC Name[(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate
SMILESCC(=O)O[C@@H]1CCC2=C(C1)N1CC=CC1=CC(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)N2
InChIInChI=1S/C34H31N3O4/c1-22(38)41-27-17-18-30-32(21-27)37-19-7-10-26(37)20-31(36-30)33(39)24-13-15-25(16-14-24)35-34(40)29-12-6-5-11-28(29)23-8-3-2-4-9-23/h2-16,20,27,31,36H,17-19,21H2,1H3,(H,35,40)/t27-,31?/m1/s1
InChIKeyUABOJSJMAPVXBH-RCEYKGAOSA-N
XLogP5.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate with MolForge

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Related Compounds

[6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate
CID 70241920
N-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide
CID 70245544
N-[4-[2-(dimethylamino)-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 70245527
[(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate
CID 70246291
N-[4-(cyclopropylcarbamoyl)phenyl]-2-phenylbenzamide
CID 51299795
N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide
CID 69152435
N-(4-methylsulfonylphenyl)-2-phenylbenzamide
CID 47005035
tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 70132915
N-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride
CID 69222126
N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide
CID 69151407
N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
CID 20651266
2-phenyl-N-(2-phenylphenyl)benzamide
CID 2216278

Frequently Asked Questions

What is the IUPAC name of [(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate?
The IUPAC name of [(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate (CID 70245884) is [(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate.
What is the SMILES notation for [(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate?
The canonical SMILES for [(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate is CC(=O)O[C@@H]1CCC2=C(C1)N1CC=CC1=CC(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)N2.
What is the InChIKey of [(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate?
The InChIKey is UABOJSJMAPVXBH-RCEYKGAOSA-N. The full InChI is InChI=1S/C34H31N3O4/c1-22(38)41-27-17-18-30-32(21-27)37-19-7-10-26(37)20-31(36-30)33(39)24-13-15-25(16-14-24)35-34(40)29-12-6-5-11-28(29)23-8-3-2-4-9-23/h2-16,20,27,31,36H,17-19,21H2,1H3,(H,35,40)/t27-,31?/m1/s1.
What are the key properties of [(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate?
[(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate has a molecular weight of 545.64 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate is sourced from PubChem (CID 70245884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).