trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid

C22H34N2O6 — CID 124780718

IUPACtrans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@H]1NC(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C22H34N2O6/c25-19(13-7-1-3-9-15(13)21(27)28)23-17-11-5-6-12-18(17)24-20(26)14-8-2-4-10-16(14)22(29)30/h13-18H,1-12H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t13-,14-,15-,16+,17-,18+/m0/s1
InChIKeyQMUQFKQGPNWQMN-ZCVDQKGDSA-N
MW422.52 g/mol
LogP2.31
Rot. Bonds6

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

trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 124780718) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID124780718
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Nametrans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@H]1NC(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C22H34N2O6/c25-19(13-7-1-3-9-15(13)21(27)28)23-17-11-5-6-12-18(17)24-20(26)14-8-2-4-10-16(14)22(29)30/h13-18H,1-12H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t13-,14-,15-,16+,17-,18+/m0/s1
InChIKeyQMUQFKQGPNWQMN-ZCVDQKGDSA-N
XLogP2.31
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103978245
2-[(2-methylcyclopentanecarbonyl)amino]cyclohexane-1-carboxylic acid
CID 107175594
2-(cyclopentanecarbonylamino)cyclopentane-1-carboxylic acid
CID 64814347
2-[(2-aminocyclohexanecarbonyl)amino]cyclopentane-1-carboxylic acid
CID 64851846
2-[(2-propylcyclopropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 114110539
2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 80717724
cis-(1S,2R)-2-(methylamino)cyclohexane-1-carboxylic acid
CID 66806131
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
trans-(1S,2S)-2-(methylamino)cyclohexane-1-carboxylic acid;hydrobromide
CID 118692709
2-(cyclobutylcarbamoyl)cyclobutane-1-carboxylic acid
CID 130735456
2-[(3-hydroxycyclohexyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978293
cis-(1S,2R)-2-[(3-methylcyclopentyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 114093102

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 124780718) is trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@H]1NC(=O)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is QMUQFKQGPNWQMN-ZCVDQKGDSA-N. The full InChI is InChI=1S/C22H34N2O6/c25-19(13-7-1-3-9-15(13)21(27)28)23-17-11-5-6-12-18(17)24-20(26)14-8-2-4-10-16(14)22(29)30/h13-18H,1-12H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t13-,14-,15-,16+,17-,18+/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 422.52 g/mol, XLogP of 2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124780718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).