acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide

C23H34N4O4 — CID 118736081

IUPACacetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC2CCCCC2)cc1
InChIInChI=1S/C21H30N4O2.C2H4O2/c22-20(23)17-10-8-16(9-11-17)14-24-21(27)18-7-4-12-25(18)19(26)13-15-5-2-1-3-6-15;1-2(3)4/h8-11,15,18H,1-7,12-14H2,(H3,22,23)(H,24,27);1H3,(H,3,4)/t18-;/m0./s1
InChIKeyXZUZCBTUVKQVFF-FERBBOLQSA-N
MW430.55 g/mol
LogP2.64
Rot. Bonds6

About acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide

acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide (PubChem CID 118736081) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Nameacetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide
PubChem CID118736081
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Nameacetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC2CCCCC2)cc1
InChIInChI=1S/C21H30N4O2.C2H4O2/c22-20(23)17-10-8-16(9-11-17)14-24-21(27)18-7-4-12-25(18)19(26)13-15-5-2-1-3-6-15;1-2(3)4/h8-11,15,18H,1-7,12-14H2,(H3,22,23)(H,24,27);1H3,(H,3,4)/t18-;/m0./s1
InChIKeyXZUZCBTUVKQVFF-FERBBOLQSA-N
XLogP2.64
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide (CID 118736081) is acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide is CC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC2CCCCC2)cc1.
What is the InChIKey of acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is XZUZCBTUVKQVFF-FERBBOLQSA-N. The full InChI is InChI=1S/C21H30N4O2.C2H4O2/c22-20(23)17-10-8-16(9-11-17)14-24-21(27)18-7-4-12-25(18)19(26)13-15-5-2-1-3-6-15;1-2(3)4/h8-11,15,18H,1-7,12-14H2,(H3,22,23)(H,24,27);1H3,(H,3,4)/t18-;/m0./s1.
What are the key properties of acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide?
acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118736081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).