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

C19H23N3O5 — CID 6547888

IUPACtrans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C19H23N3O5/c23-16(11-5-6-11)20-13-9-7-12(8-10-13)17(24)21-22-18(25)14-3-1-2-4-15(14)19(26)27/h7-11,14-15H,1-6H2,(H,20,23)(H,21,24)(H,22,25)(H,26,27)/t14-,15-/m1/s1
InChIKeyYCEDKBMRXBWBFZ-HUUCEWRRSA-N
MW373.41 g/mol
LogP1.69
Rot. Bonds5

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

trans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 6547888) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID6547888
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Nametrans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C19H23N3O5/c23-16(11-5-6-11)20-13-9-7-12(8-10-13)17(24)21-22-18(25)14-3-1-2-4-15(14)19(26)27/h7-11,14-15H,1-6H2,(H,20,23)(H,21,24)(H,22,25)(H,26,27)/t14-,15-/m1/s1
InChIKeyYCEDKBMRXBWBFZ-HUUCEWRRSA-N
XLogP1.69
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6547883
N-[4-[[(4-phenylbenzoyl)amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4507519
N-[4-[[(3,5-dichlorobenzoyl)amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 17133633
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
CID 17178384
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
N-[4-[(furan-2-carbonylamino)carbamoyl]phenyl]cyclohexanecarboxamide
CID 1272797
trans-(1R,2R)-2-[[4-(benzylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 7366556
(1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 46738372
N-[4-(methylaminocarbamoyl)phenyl]cyclobutanecarboxamide
CID 177007541
2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 3948884
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
cis-(1S,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7312287

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid (CID 6547888) is trans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid is O=C(NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is YCEDKBMRXBWBFZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H23N3O5/c23-16(11-5-6-11)20-13-9-7-12(8-10-13)17(24)21-22-18(25)14-3-1-2-4-15(14)19(26)27/h7-11,14-15H,1-6H2,(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-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 1.69, 5 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-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 6547888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).