22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid

C32H57NO6 — CID 157072693

IUPAC22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid
SMILESC[C@H](NC(=O)C1CCC(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C32H57NO6/c1-26(32(38)39)33-31(37)28-23-20-27(21-24-28)22-25-29(34)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-30(35)36/h26-28H,2-25H2,1H3,(H,33,37)(H,35,36)(H,38,39)/t26-,27?,28?/m0/s1
InChIKeyHHSQCSZWVUZFLE-XWYKLZMASA-N
MW551.81 g/mol
LogP7.84
Rot. Bonds25

About 22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid

22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid (PubChem CID 157072693) has the molecular formula C32H57NO6 and a molecular weight of 551.81 g/mol. Its IUPAC name is 22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid.

Molecular Properties

Compound Name22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid
PubChem CID157072693
Molecular FormulaC32H57NO6
Molecular Weight551.81 g/mol
Exact Mass551.42
IUPAC Name22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid
SMILESC[C@H](NC(=O)C1CCC(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C32H57NO6/c1-26(32(38)39)33-31(37)28-23-20-27(21-24-28)22-25-29(34)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-30(35)36/h26-28H,2-25H2,1H3,(H,33,37)(H,35,36)(H,38,39)/t26-,27?,28?/m0/s1
InChIKeyHHSQCSZWVUZFLE-XWYKLZMASA-N
XLogP7.84
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.81
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
CID 70842054
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 79526672
22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid
CID 158799617
(2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid
CID 22812711
2-(thiane-4-carbonylamino)propanoic acid
CID 119348546
5-(cyclopentanecarbonylamino)hexanoic acid
CID 82854691
N-(1-bromopropan-2-yl)-4-butylcyclohexane-1-carboxamide
CID 114310551
(2R)-2-[4-(cyclopropanecarbonylamino)butanoylamino]propanoic acid
CID 119244617
2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 126843797
3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid
CID 22422561
2-[2-(cyclopentanecarbonylamino)propanoylamino]propanoic acid
CID 119225683
5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 170097537

Frequently Asked Questions

What is the IUPAC name of 22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid?
The IUPAC name of 22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid (CID 157072693) is 22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid.
What is the SMILES notation for 22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid?
The canonical SMILES for 22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid is C[C@H](NC(=O)C1CCC(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.
What is the InChIKey of 22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid?
The InChIKey is HHSQCSZWVUZFLE-XWYKLZMASA-N. The full InChI is InChI=1S/C32H57NO6/c1-26(32(38)39)33-31(37)28-23-20-27(21-24-28)22-25-29(34)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-30(35)36/h26-28H,2-25H2,1H3,(H,33,37)(H,35,36)(H,38,39)/t26-,27?,28?/m0/s1.
What are the key properties of 22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid?
22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid has a molecular weight of 551.81 g/mol, XLogP of 7.84, 25 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid is sourced from PubChem (CID 157072693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).