methyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate

C25H37N3O4 — CID 56990078

IUPACmethyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(N)=NO)cc1)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H37N3O4/c1-32-25(30)22(19-10-6-3-7-11-19)27-24(29)21(18-8-4-2-5-9-18)16-17-12-14-20(15-13-17)23(26)28-31/h12-15,18-19,21-22,31H,2-11,16H2,1H3,(H2,26,28)(H,27,29)/t21-,22+/m1/s1
InChIKeySTRQKRKUTNSKQR-YADHBBJMSA-N
MW443.59 g/mol
LogP3.76
Rot. Bonds8

About methyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate

methyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate (PubChem CID 56990078) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is methyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate
PubChem CID56990078
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Namemethyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(N)=NO)cc1)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H37N3O4/c1-32-25(30)22(19-10-6-3-7-11-19)27-24(29)21(18-8-4-2-5-9-18)16-17-12-14-20(15-13-17)23(26)28-31/h12-15,18-19,21-22,31H,2-11,16H2,1H3,(H2,26,28)(H,27,29)/t21-,22+/m1/s1
InChIKeySTRQKRKUTNSKQR-YADHBBJMSA-N
XLogP3.76
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride
CID 131724490
methyl 2-cyclohexyl-2-[[3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]acetate
CID 91596177
N-(1-cyclopentylethyl)-2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetamide
CID 77020413
methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate
CID 70702377
4-[(cyclooctylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77025574
(2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide
CID 54117766
N-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide
CID 173212142
methyl 2-cyclooctyl-2-[(2-pyridin-4-ylacetyl)amino]acetate
CID 146524756
benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate
CID 59137199
[(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid
CID 137409338
methyl 3-(4-chlorophenyl)-2-cyclopropylpropanoate
CID 170904406
N'-hydroxy-4-[(2R)-2-methyl-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
CID 91311863

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate?
The IUPAC name of methyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate (CID 56990078) is methyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate is COC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(N)=NO)cc1)C1CCCCC1)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate?
The InChIKey is STRQKRKUTNSKQR-YADHBBJMSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-32-25(30)22(19-10-6-3-7-11-19)27-24(29)21(18-8-4-2-5-9-18)16-17-12-14-20(15-13-17)23(26)28-31/h12-15,18-19,21-22,31H,2-11,16H2,1H3,(H2,26,28)(H,27,29)/t21-,22+/m1/s1.
What are the key properties of methyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate?
methyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate has a molecular weight of 443.59 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoyl]amino]acetate is sourced from PubChem (CID 56990078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).