3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid

C21H34N2O8 — CID 143048092

IUPAC3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCCC(NC(=O)C1CC(C(=O)O)CC(C(=O)N[C@@H](CCCC)C(=O)O)C1)C(=O)O
InChIInChI=1S/C21H34N2O8/c1-3-5-7-15(20(28)29)22-17(24)12-9-13(11-14(10-12)19(26)27)18(25)23-16(21(30)31)8-6-4-2/h12-16H,3-11H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H,30,31)/t12?,13?,14?,15-,16?/m0/s1
InChIKeyVPDFREKEOKCXMW-DQGBIZLVSA-N
MW442.51 g/mol
LogP1.62
Rot. Bonds13

About 3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid

3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 143048092) has the molecular formula C21H34N2O8 and a molecular weight of 442.51 g/mol. Its IUPAC name is 3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID143048092
Molecular FormulaC21H34N2O8
Molecular Weight442.51 g/mol
Exact Mass442.23
IUPAC Name3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCCC(NC(=O)C1CC(C(=O)O)CC(C(=O)N[C@@H](CCCC)C(=O)O)C1)C(=O)O
InChIInChI=1S/C21H34N2O8/c1-3-5-7-15(20(28)29)22-17(24)12-9-13(11-14(10-12)19(26)27)18(25)23-16(21(30)31)8-6-4-2/h12-16H,3-11H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H,30,31)/t12?,13?,14?,15-,16?/m0/s1
InChIKeyVPDFREKEOKCXMW-DQGBIZLVSA-N
XLogP1.62
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(cyclopent-3-ene-1-carbonylamino)hexanoic acid
CID 107144689
2-(piperidine-4-carbonylamino)hexanoic acid
CID 61160247
2-[(3-methylcyclobutanecarbonyl)amino]pentanoic acid
CID 115923946
(2S)-2-(pyrrolidine-3-carbonylamino)hexanoic acid
CID 107146972
2-(oxolane-3-carbonylamino)hexanoic acid
CID 61271265
(2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid
CID 120615417
(2S)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]hexanoic acid
CID 107144065
(2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid
CID 120614297
(2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid
CID 120614310
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]pentanoic acid
CID 107563614
(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 132574091
2-[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 43469719

Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 143048092) is 3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid is CCCCC(NC(=O)C1CC(C(=O)O)CC(C(=O)N[C@@H](CCCC)C(=O)O)C1)C(=O)O.
What is the InChIKey of 3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is VPDFREKEOKCXMW-DQGBIZLVSA-N. The full InChI is InChI=1S/C21H34N2O8/c1-3-5-7-15(20(28)29)22-17(24)12-9-13(11-14(10-12)19(26)27)18(25)23-16(21(30)31)8-6-4-2/h12-16H,3-11H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H,30,31)/t12?,13?,14?,15-,16?/m0/s1.
What are the key properties of 3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid?
3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 442.51 g/mol, XLogP of 1.62, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 143048092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).