benzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate

C32H35N3O5 — CID 143228195

IUPACbenzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2c1CN(Cc1ccccc1)C(=O)C1(NC(=O)OCc3ccccc3)CC21
InChIInChI=1S/C32H35N3O5/c1-21-25-19-35(18-22-11-7-5-8-12-22)28(36)32(34-30(38)39-20-23-13-9-6-10-14-23)17-26(32)24(25)15-16-27(21)33-29(37)40-31(2,3)4/h5-16,26H,17-20H2,1-4H3,(H,33,37)(H,34,38)
InChIKeyWRVYCGRMIAXVIQ-UHFFFAOYSA-N
MW541.65 g/mol
LogP6.04
Rot. Bonds6

About benzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate

benzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate (PubChem CID 143228195) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is benzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate
PubChem CID143228195
Molecular FormulaC32H35N3O5
Molecular Weight541.65 g/mol
Exact Mass541.26
IUPAC Namebenzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2c1CN(Cc1ccccc1)C(=O)C1(NC(=O)OCc3ccccc3)CC21
InChIInChI=1S/C32H35N3O5/c1-21-25-19-35(18-22-11-7-5-8-12-22)28(36)32(34-30(38)39-20-23-13-9-6-10-14-23)17-26(32)24(25)15-16-27(21)33-29(37)40-31(2,3)4/h5-16,26H,17-20H2,1-4H3,(H,33,37)(H,34,38)
InChIKeyWRVYCGRMIAXVIQ-UHFFFAOYSA-N
XLogP6.04
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-[2-chloro-3-[(4S)-1-(3-hydroxy-3-methylcyclobutyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
CID 155674713
benzyl (3R)-3-methyl-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 68861927
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
tert-butyl N-[(2E)-1-benzyl-4-oxo-2-(phenylmethoxycarbonylcarbamoylimino)-1,3-diazinan-5-yl]-N-methylcarbamate
CID 177483342
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
benzyl N-[(4S,5R)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamate
CID 67505125
tert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate
CID 102179434
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11023608
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 15431586

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate?
The IUPAC name of benzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate (CID 143228195) is benzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate.
What is the SMILES notation for benzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate?
The canonical SMILES for benzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate is Cc1c(NC(=O)OC(C)(C)C)ccc2c1CN(Cc1ccccc1)C(=O)C1(NC(=O)OCc3ccccc3)CC21.
What is the InChIKey of benzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate?
The InChIKey is WRVYCGRMIAXVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-21-25-19-35(18-22-11-7-5-8-12-22)28(36)32(34-30(38)39-20-23-13-9-6-10-14-23)17-26(32)24(25)15-16-27(21)33-29(37)40-31(2,3)4/h5-16,26H,17-20H2,1-4H3,(H,33,37)(H,34,38).
What are the key properties of benzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate?
benzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate has a molecular weight of 541.65 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate is sourced from PubChem (CID 143228195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).