(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride

C24H36ClN3O3 — CID 131724490

IUPAC(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)O)C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C24H35N3O3.ClH/c25-22(26)19-13-11-16(12-14-19)15-20(17-7-3-1-4-8-17)23(28)27-21(24(29)30)18-9-5-2-6-10-18;/h11-14,17-18,20-21H,1-10,15H2,(H3,25,26)(H,27,28)(H,29,30);1H/t20?,21-;/m0./s1
InChIKeyVNNYPIJFEIEOOB-NPTNJNKCSA-N
MW450.02 g/mol
LogP4.28
Rot. Bonds8

About (2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride

(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride (PubChem CID 131724490) has the molecular formula C24H36ClN3O3 and a molecular weight of 450.02 g/mol. Its IUPAC name is (2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride
PubChem CID131724490
Molecular FormulaC24H36ClN3O3
Molecular Weight450.02 g/mol
Exact Mass449.24
IUPAC Name(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)O)C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C24H35N3O3.ClH/c25-22(26)19-13-11-16(12-14-19)15-20(17-7-3-1-4-8-17)23(28)27-21(24(29)30)18-9-5-2-6-10-18;/h11-14,17-18,20-21H,1-10,15H2,(H3,25,26)(H,27,28)(H,29,30);1H/t20?,21-;/m0./s1
InChIKeyVNNYPIJFEIEOOB-NPTNJNKCSA-N
XLogP4.28
TPSA116.27 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.02
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate
CID 87869811
(2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide
CID 54117766
methyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate
CID 56990078
2-(4-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide
CID 20739817
(2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid
CID 159129787
(2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 152761429
2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 149069071
2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide
CID 22460922
N-[(1S)-2-[4-aminobutylcarbamoyl(methyl)amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide
CID 70219547
2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]propanamide
CID 23509823
3-(4-carbamimidoylphenyl)-N-[2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-(2-fluorophenyl)propanamide
CID 23509879
N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide
CID 70220460

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride?
The IUPAC name of (2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride (CID 131724490) is (2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)O)C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of (2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride?
The InChIKey is VNNYPIJFEIEOOB-NPTNJNKCSA-N. The full InChI is InChI=1S/C24H35N3O3.ClH/c25-22(26)19-13-11-16(12-14-19)15-20(17-7-3-1-4-8-17)23(28)27-21(24(29)30)18-9-5-2-6-10-18;/h11-14,17-18,20-21H,1-10,15H2,(H3,25,26)(H,27,28)(H,29,30);1H/t20?,21-;/m0./s1.
What are the key properties of (2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride?
(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride has a molecular weight of 450.02 g/mol, XLogP of 4.28, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride is sourced from PubChem (CID 131724490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).