2-[1-[(4-bromophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid

C31H32BrN3O6 — CID 70030925

IUPAC2-[1-[(4-bromophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(N2C(=O)C(C)(CC(=O)O)C(=O)N(Cc3ccc(Br)cc3)c3ccccc32)cc1
InChIInChI=1S/C31H32BrN3O6/c1-30(2,3)41-29(40)33-18-20-11-15-23(16-12-20)35-25-8-6-5-7-24(25)34(19-21-9-13-22(32)14-10-21)27(38)31(4,28(35)39)17-26(36)37/h5-16H,17-19H2,1-4H3,(H,33,40)(H,36,37)
InChIKeyCCXQHIADQHKLLG-UHFFFAOYSA-N
MW622.52 g/mol
LogP6.17
Rot. Bonds7

About 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid

2-[1-[(4-bromophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid (PubChem CID 70030925) has the molecular formula C31H32BrN3O6 and a molecular weight of 622.52 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid
PubChem CID70030925
Molecular FormulaC31H32BrN3O6
Molecular Weight622.52 g/mol
Exact Mass621.15
IUPAC Name2-[1-[(4-bromophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(N2C(=O)C(C)(CC(=O)O)C(=O)N(Cc3ccc(Br)cc3)c3ccccc32)cc1
InChIInChI=1S/C31H32BrN3O6/c1-30(2,3)41-29(40)33-18-20-11-15-23(16-12-20)35-25-8-6-5-7-24(25)34(19-21-9-13-22(32)14-10-21)27(38)31(4,28(35)39)17-26(36)37/h5-16H,17-19H2,1-4H3,(H,33,40)(H,36,37)
InChIKeyCCXQHIADQHKLLG-UHFFFAOYSA-N
XLogP6.17
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.52
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-benzamidophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid
CID 70030576
2-[3-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,5-benzodiazepin-3-yl]acetic acid
CID 70031173
2-(1-benzyl-4-methoxy-3-methyl-2-oxoindol-3-yl)acetic acid
CID 175312070
tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
CID 132821898
2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 19932459
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
N-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate
CID 167590901
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]carbamate
CID 56636050
tert-butyl N-[[4-[(2,2-diphenylacetyl)amino]phenyl]methyl]carbamate
CID 25186226
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid (CID 70030925) is 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid is CC(C)(C)OC(=O)NCc1ccc(N2C(=O)C(C)(CC(=O)O)C(=O)N(Cc3ccc(Br)cc3)c3ccccc32)cc1.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid?
The InChIKey is CCXQHIADQHKLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN3O6/c1-30(2,3)41-29(40)33-18-20-11-15-23(16-12-20)35-25-8-6-5-7-24(25)34(19-21-9-13-22(32)14-10-21)27(38)31(4,28(35)39)17-26(36)37/h5-16H,17-19H2,1-4H3,(H,33,40)(H,36,37).
What are the key properties of 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid?
2-[1-[(4-bromophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid has a molecular weight of 622.52 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid is sourced from PubChem (CID 70030925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).