[2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid

C28H29N3O4 — CID 90331707

IUPAC[2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CC1c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C28H29N3O4/c1-28(2,3)31(27(34)35)24-17-23(24)18-12-14-21(15-13-18)29-26(33)20-10-7-11-22(16-20)30-25(32)19-8-5-4-6-9-19/h4-16,23-24H,17H2,1-3H3,(H,29,33)(H,30,32)(H,34,35)
InChIKeyZNHROQZFUMFCCI-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.83
Rot. Bonds6

About [2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid

[2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid (PubChem CID 90331707) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is [2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid
PubChem CID90331707
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name[2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CC1c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C28H29N3O4/c1-28(2,3)31(27(34)35)24-17-23(24)18-12-14-21(15-13-18)29-26(33)20-10-7-11-22(16-20)30-25(32)19-8-5-4-6-9-19/h4-16,23-24H,17H2,1-3H3,(H,29,33)(H,30,32)(H,34,35)
InChIKeyZNHROQZFUMFCCI-UHFFFAOYSA-N
XLogP5.83
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid
CID 90214249
trans-(1R,2R)-2-[4-[[3-(dimethylcarbamoyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 136584750
benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride
CID 127032253
N-[3-[(1S,2S)-2-aminocyclopropyl]phenyl]benzamide
CID 118734108
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-methylbenzamide
CID 86729837
[2-[4-[(3-methylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid
CID 90214092
N-[4-(3-acetylanilino)phenyl]benzamide
CID 112988119
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726
4-phenyl-N-[4-(2-phenylcyclopropyl)phenyl]benzamide
CID 144638374
3-benzamido-N-(3-bromophenyl)benzamide
CID 1304486

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid?
The IUPAC name of [2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid (CID 90331707) is [2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid.
What is the SMILES notation for [2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid?
The canonical SMILES for [2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1CC1c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of [2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid?
The InChIKey is ZNHROQZFUMFCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-28(2,3)31(27(34)35)24-17-23(24)18-12-14-21(15-13-18)29-26(33)20-10-7-11-22(16-20)30-25(32)19-8-5-4-6-9-19/h4-16,23-24H,17H2,1-3H3,(H,29,33)(H,30,32)(H,34,35).
What are the key properties of [2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid?
[2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid has a molecular weight of 471.56 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid is sourced from PubChem (CID 90331707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).