3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid

C25H28N4O3 — CID 18405071

IUPAC3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)N3CCCC3CCC(=O)O)c(C)c2)cc1
InChIInChI=1S/C25H28N4O3/c1-17-16-18(4-2-14-28-20-9-7-19(8-10-20)24(26)27)6-12-22(17)25(32)29-15-3-5-21(29)11-13-23(30)31/h6-10,12,16,21,28H,3,5,11,13-15H2,1H3,(H3,26,27)(H,30,31)
InChIKeyZCGCXMGEFAPOPC-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.21
Rot. Bonds7

About 3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid

3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid (PubChem CID 18405071) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid
PubChem CID18405071
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)N3CCCC3CCC(=O)O)c(C)c2)cc1
InChIInChI=1S/C25H28N4O3/c1-17-16-18(4-2-14-28-20-9-7-19(8-10-20)24(26)27)6-12-22(17)25(32)29-15-3-5-21(29)11-13-23(30)31/h6-10,12,16,21,28H,3,5,11,13-15H2,1H3,(H3,26,27)(H,30,31)
InChIKeyZCGCXMGEFAPOPC-UHFFFAOYSA-N
XLogP3.21
TPSA119.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.21
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
butyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 57276228
ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate
CID 18404824
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 22241150
3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
CID 62216098
4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18405041
4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404990
4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404810
3-[(2R)-1-(4-fluoro-3-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 129369081
3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 81458499
4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18405023

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid (CID 18405071) is 3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid is [H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)N3CCCC3CCC(=O)O)c(C)c2)cc1.
What is the InChIKey of 3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is ZCGCXMGEFAPOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-17-16-18(4-2-14-28-20-9-7-19(8-10-20)24(26)27)6-12-22(17)25(32)29-15-3-5-21(29)11-13-23(30)31/h6-10,12,16,21,28H,3,5,11,13-15H2,1H3,(H3,26,27)(H,30,31).
What are the key properties of 3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid?
3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 432.52 g/mol, XLogP of 3.21, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 18405071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).