trans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid

C15H17IN2O4 — CID 27525117

IUPACtrans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NNC(=O)[C@H]1CCCC[C@@H]1C(=O)O)c1ccccc1I
InChIInChI=1S/C15H17IN2O4/c16-12-8-4-3-7-11(12)14(20)18-17-13(19)9-5-1-2-6-10(9)15(21)22/h3-4,7-10H,1-2,5-6H2,(H,17,19)(H,18,20)(H,21,22)/t9-,10-/m0/s1
InChIKeyNUZHYVZCXLMOGD-UWVGGRQHSA-N
MW416.22 g/mol
LogP1.94
Rot. Bonds3

About trans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 27525117) has the molecular formula C15H17IN2O4 and a molecular weight of 416.22 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID27525117
Molecular FormulaC15H17IN2O4
Molecular Weight416.22 g/mol
Exact Mass416.02
IUPAC Nametrans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NNC(=O)[C@H]1CCCC[C@@H]1C(=O)O)c1ccccc1I
InChIInChI=1S/C15H17IN2O4/c16-12-8-4-3-7-11(12)14(20)18-17-13(19)9-5-1-2-6-10(9)15(21)22/h3-4,7-10H,1-2,5-6H2,(H,17,19)(H,18,20)(H,21,22)/t9-,10-/m0/s1
InChIKeyNUZHYVZCXLMOGD-UWVGGRQHSA-N
XLogP1.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 46738364
2-[(2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813949
trans-(1R,2R)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 6544086
trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6545228
(1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 46738372
2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 3948884
2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid
CID 130296548
2-[(benzylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 5074302
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
trans-(1R,2R)-2-[[2-[(2-methoxyphenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 982063
cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 11839040
2-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103977919

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid (CID 27525117) is trans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid is O=C(NNC(=O)[C@H]1CCCC[C@@H]1C(=O)O)c1ccccc1I.
What is the InChIKey of trans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is NUZHYVZCXLMOGD-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H17IN2O4/c16-12-8-4-3-7-11(12)14(20)18-17-13(19)9-5-1-2-6-10(9)15(21)22/h3-4,7-10H,1-2,5-6H2,(H,17,19)(H,18,20)(H,21,22)/t9-,10-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 416.22 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 27525117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).