tert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C26H32BrN3O4 — CID 134227501

IUPACtert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)N[C@H]1CCc2ccc(Br)cc2N(Cc2ccccc2)C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32BrN3O4/c1-17(29(5)25(33)34-26(2,3)4)23(31)28-21-14-12-19-11-13-20(27)15-22(19)30(24(21)32)16-18-9-7-6-8-10-18/h6-11,13,15,17,21H,12,14,16H2,1-5H3,(H,28,31)/t17?,21-/m0/s1
InChIKeyVENKTLQAOMQCEE-LFABVHOISA-N
MW530.46 g/mol
LogP4.67
Rot. Bonds5

About tert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 134227501) has the molecular formula C26H32BrN3O4 and a molecular weight of 530.46 g/mol. Its IUPAC name is tert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID134227501
Molecular FormulaC26H32BrN3O4
Molecular Weight530.46 g/mol
Exact Mass529.16
IUPAC Nametert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)N[C@H]1CCc2ccc(Br)cc2N(Cc2ccccc2)C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32BrN3O4/c1-17(29(5)25(33)34-26(2,3)4)23(31)28-21-14-12-19-11-13-20(27)15-22(19)30(24(21)32)16-18-9-7-6-8-10-18/h6-11,13,15,17,21H,12,14,16H2,1-5H3,(H,28,31)/t17?,21-/m0/s1
InChIKeyVENKTLQAOMQCEE-LFABVHOISA-N
XLogP4.67
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid
CID 118555760
tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate
CID 72712125
tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 118076560
tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 118582214
5-[(4-bromonaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid
CID 118574207
methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate
CID 118574241
3-amino-N-[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 18651455
tert-butyl N-[(2R)-1-[[(5S,8S,10aR)-8-[(4-bromophenyl)methylcarbamoyl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 163203451
(2S)-N-[(3S)-1-[(7-bromonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 72948552
tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3R)-2-oxo-1-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azepan-3-yl]amino]propan-2-yl]carbamate
CID 71166908
4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid
CID 118076967
tert-butyl N-[(2S)-1-[[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 131749986

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 134227501) is tert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)N[C@H]1CCc2ccc(Br)cc2N(Cc2ccccc2)C1=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is VENKTLQAOMQCEE-LFABVHOISA-N. The full InChI is InChI=1S/C26H32BrN3O4/c1-17(29(5)25(33)34-26(2,3)4)23(31)28-21-14-12-19-11-13-20(27)15-22(19)30(24(21)32)16-18-9-7-6-8-10-18/h6-11,13,15,17,21H,12,14,16H2,1-5H3,(H,28,31)/t17?,21-/m0/s1.
What are the key properties of tert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 530.46 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 134227501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).