benzyl N-[[4-[methyl-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carbonyl]amino]phenyl]methylideneamino]carbamate

C35H35N5O4 — CID 70094227

IUPACbenzyl N-[[4-[methyl-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carbonyl]amino]phenyl]methylideneamino]carbamate
SMILESC[C@H]1Nc2cc(C(=O)N(C)c3ccc(C=NNC(=O)OCc4ccccc4)cc3)ccc2CN(CCc2ccccc2)C1=O
InChIInChI=1S/C35H35N5O4/c1-25-33(41)40(20-19-26-9-5-3-6-10-26)23-30-16-15-29(21-32(30)37-25)34(42)39(2)31-17-13-27(14-18-31)22-36-38-35(43)44-24-28-11-7-4-8-12-28/h3-18,21-22,25,37H,19-20,23-24H2,1-2H3,(H,38,43)/t25-/m1/s1
InChIKeyITHPJTRBGYLFFZ-RUZDIDTESA-N
MW589.70 g/mol
LogP5.61
Rot. Bonds9

About benzyl N-[[4-[methyl-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carbonyl]amino]phenyl]methylideneamino]carbamate

benzyl N-[[4-[methyl-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carbonyl]amino]phenyl]methylideneamino]carbamate (PubChem CID 70094227) has the molecular formula C35H35N5O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is benzyl N-[[4-[methyl-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carbonyl]amino]phenyl]methylideneamino]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[methyl-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carbonyl]amino]phenyl]methylideneamino]carbamate
PubChem CID70094227
Molecular FormulaC35H35N5O4
Molecular Weight589.70 g/mol
Exact Mass589.27
IUPAC Namebenzyl N-[[4-[methyl-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carbonyl]amino]phenyl]methylideneamino]carbamate
SMILESC[C@H]1Nc2cc(C(=O)N(C)c3ccc(C=NNC(=O)OCc4ccccc4)cc3)ccc2CN(CCc2ccccc2)C1=O
InChIInChI=1S/C35H35N5O4/c1-25-33(41)40(20-19-26-9-5-3-6-10-26)23-30-16-15-29(21-32(30)37-25)34(42)39(2)31-17-13-27(14-18-31)22-36-38-35(43)44-24-28-11-7-4-8-12-28/h3-18,21-22,25,37H,19-20,23-24H2,1-2H3,(H,38,43)/t25-/m1/s1
InChIKeyITHPJTRBGYLFFZ-RUZDIDTESA-N
XLogP5.61
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
CID 70092681
2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 142654255
4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 23291014
benzyl N-[(Z)-(4-methoxyphenyl)methylideneamino]carbamate
CID 6091794
2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 70094305
2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 21345306
2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 57294253
2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 22451812
2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 21345314
benzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate
CID 170494801
ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate
CID 4538267
2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 54137617

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[methyl-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carbonyl]amino]phenyl]methylideneamino]carbamate?
The IUPAC name of benzyl N-[[4-[methyl-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carbonyl]amino]phenyl]methylideneamino]carbamate (CID 70094227) is benzyl N-[[4-[methyl-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carbonyl]amino]phenyl]methylideneamino]carbamate.
What is the SMILES notation for benzyl N-[[4-[methyl-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carbonyl]amino]phenyl]methylideneamino]carbamate?
The canonical SMILES for benzyl N-[[4-[methyl-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carbonyl]amino]phenyl]methylideneamino]carbamate is C[C@H]1Nc2cc(C(=O)N(C)c3ccc(C=NNC(=O)OCc4ccccc4)cc3)ccc2CN(CCc2ccccc2)C1=O.
What is the InChIKey of benzyl N-[[4-[methyl-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carbonyl]amino]phenyl]methylideneamino]carbamate?
The InChIKey is ITHPJTRBGYLFFZ-RUZDIDTESA-N. The full InChI is InChI=1S/C35H35N5O4/c1-25-33(41)40(20-19-26-9-5-3-6-10-26)23-30-16-15-29(21-32(30)37-25)34(42)39(2)31-17-13-27(14-18-31)22-36-38-35(43)44-24-28-11-7-4-8-12-28/h3-18,21-22,25,37H,19-20,23-24H2,1-2H3,(H,38,43)/t25-/m1/s1.
What are the key properties of benzyl N-[[4-[methyl-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carbonyl]amino]phenyl]methylideneamino]carbamate?
benzyl N-[[4-[methyl-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carbonyl]amino]phenyl]methylideneamino]carbamate has a molecular weight of 589.70 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[methyl-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carbonyl]amino]phenyl]methylideneamino]carbamate is sourced from PubChem (CID 70094227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).