trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid

C19H25N3O5 — CID 6547883

IUPACtrans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H25N3O5/c1-2-5-16(23)20-13-10-8-12(9-11-13)17(24)21-22-18(25)14-6-3-4-7-15(14)19(26)27/h8-11,14-15H,2-7H2,1H3,(H,20,23)(H,21,24)(H,22,25)(H,26,27)/t14-,15-/m1/s1
InChIKeyRWTGFTFJRKLRHH-HUUCEWRRSA-N
MW375.43 g/mol
LogP2.08
Rot. Bonds6

About trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 6547883) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID6547883
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Nametrans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H25N3O5/c1-2-5-16(23)20-13-10-8-12(9-11-13)17(24)21-22-18(25)14-6-3-4-7-15(14)19(26)27/h8-11,14-15H,2-7H2,1H3,(H,20,23)(H,21,24)(H,22,25)(H,26,27)/t14-,15-/m1/s1
InChIKeyRWTGFTFJRKLRHH-HUUCEWRRSA-N
XLogP2.08
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1S,2S)-2-[[4-(butanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 26257020
trans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6547888
cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 11839040
2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 5130314
cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 23013499
cis-(1S,2R)-2-[(4-propylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27484548
N-[4-[[(4-ethoxybenzoyl)amino]carbamoyl]phenyl]butanamide
CID 4948723
cis-(1R,2S)-2-[(4-propylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27484556
2-[[4-(3-phenylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17233524
cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
N-[4-[[(4-propoxybenzoyl)amino]carbamoyl]phenyl]butanamide
CID 4938631
trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6959180

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid (CID 6547883) is trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid is CCCC(=O)Nc1ccc(C(=O)NNC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1.
What is the InChIKey of trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is RWTGFTFJRKLRHH-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-2-5-16(23)20-13-10-8-12(9-11-13)17(24)21-22-18(25)14-6-3-4-7-15(14)19(26)27/h8-11,14-15H,2-7H2,1H3,(H,20,23)(H,21,24)(H,22,25)(H,26,27)/t14-,15-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 2.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 6547883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).