4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid

C30H32N4O6 — CID 139923956

IUPAC4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc(C(=O)O)cc3)CCc3ccccc32)c1
InChIInChI=1S/C30H32N4O6/c1-30(2,3)40-29(39)32-23-9-6-7-19(17-23)18-34-25-10-5-4-8-20(25)13-16-24(26(34)35)33-28(38)31-22-14-11-21(12-15-22)27(36)37/h4-12,14-15,17,24H,13,16,18H2,1-3H3,(H,32,39)(H,36,37)(H2,31,33,38)
InChIKeyDZUKUUIFVKKGSY-UHFFFAOYSA-N
MW544.61 g/mol
LogP5.40
Rot. Bonds6

About 4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid

4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid (PubChem CID 139923956) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is 4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid
PubChem CID139923956
Molecular FormulaC30H32N4O6
Molecular Weight544.61 g/mol
Exact Mass544.23
IUPAC Name4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc(C(=O)O)cc3)CCc3ccccc32)c1
InChIInChI=1S/C30H32N4O6/c1-30(2,3)40-29(39)32-23-9-6-7-19(17-23)18-34-25-10-5-4-8-20(25)13-16-24(26(34)35)33-28(38)31-22-14-11-21(12-15-22)27(36)37/h4-12,14-15,17,24H,13,16,18H2,1-3H3,(H,32,39)(H,36,37)(H2,31,33,38)
InChIKeyDZUKUUIFVKKGSY-UHFFFAOYSA-N
XLogP5.40
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[1-[[3-(carbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylurea
CID 10718106
1-[3-[[2-oxo-3-(phenylcarbamoylamino)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]methyl]phenyl]-3-propan-2-ylurea
CID 10625178
2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid
CID 11794997
3-amino-N-[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 18651455
benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 18651463
tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 14590302
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 65142881
tert-butyl N-[4-[[(3R)-1-[[4-[2-(methoxycarbonylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 22850224
tert-butyl N-[1-[[(3R)-1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 18651492
tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate
CID 46189899
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
1-(1-benzyl-3-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-tert-butylurea
CID 170748563

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid (CID 139923956) is 4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid is CC(C)(C)OC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc(C(=O)O)cc3)CCc3ccccc32)c1.
What is the InChIKey of 4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid?
The InChIKey is DZUKUUIFVKKGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-30(2,3)40-29(39)32-23-9-6-7-19(17-23)18-34-25-10-5-4-8-20(25)13-16-24(26(34)35)33-28(38)31-22-14-11-21(12-15-22)27(36)37/h4-12,14-15,17,24H,13,16,18H2,1-3H3,(H,32,39)(H,36,37)(H2,31,33,38).
What are the key properties of 4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid?
4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid has a molecular weight of 544.61 g/mol, XLogP of 5.40, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 139923956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).