1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid;hydrochloride

C24H42ClN5O6 — CID 46879395

IUPAC1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)NC1(C(=O)O)CCCCC1.Cl
InChIInChI=1S/C24H41N5O6.ClH/c1-15(2)14-18(28-20(31)17-9-10-19(30)26-17)21(32)27-16(8-4-7-13-25)22(33)29-24(23(34)35)11-5-3-6-12-24;/h15-18H,3-14,25H2,1-2H3,(H,26,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35);1H/t16-,17-,18-;/m0./s1
InChIKeyURYAFLKLEMEGQY-UVJOBNTFSA-N
MW532.08 g/mol
LogP0.74
Rot. Bonds13

About 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid;hydrochloride

1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 46879395) has the molecular formula C24H42ClN5O6 and a molecular weight of 532.08 g/mol. Its IUPAC name is 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID46879395
Molecular FormulaC24H42ClN5O6
Molecular Weight532.08 g/mol
Exact Mass531.28
IUPAC Name1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)NC1(C(=O)O)CCCCC1.Cl
InChIInChI=1S/C24H41N5O6.ClH/c1-15(2)14-18(28-20(31)17-9-10-19(30)26-17)21(32)27-16(8-4-7-13-25)22(33)29-24(23(34)35)11-5-3-6-12-24;/h15-18H,3-14,25H2,1-2H3,(H,26,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35);1H/t16-,17-,18-;/m0./s1
InChIKeyURYAFLKLEMEGQY-UVJOBNTFSA-N
XLogP0.74
TPSA179.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.08
LogP ≤ 50.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (CID 46879395) is 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)NC1(C(=O)O)CCCCC1.Cl.
What is the InChIKey of 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is URYAFLKLEMEGQY-UVJOBNTFSA-N. The full InChI is InChI=1S/C24H41N5O6.ClH/c1-15(2)14-18(28-20(31)17-9-10-19(30)26-17)21(32)27-16(8-4-7-13-25)22(33)29-24(23(34)35)11-5-3-6-12-24;/h15-18H,3-14,25H2,1-2H3,(H,26,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35);1H/t16-,17-,18-;/m0./s1.
What are the key properties of 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?
1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 532.08 g/mol, XLogP of 0.74, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 46879395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).