2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid

C23H27N5O3 — CID 18404858

IUPAC2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(N(C(=O)NCC(=O)O)C(C)C)cc2C)cc1
InChIInChI=1S/C23H27N5O3/c1-15(2)28(23(31)27-14-21(29)30)20-11-8-17(16(3)13-20)5-4-12-26-19-9-6-18(7-10-19)22(24)25/h6-11,13,15,26H,12,14H2,1-3H3,(H3,24,25)(H,27,31)(H,29,30)
InChIKeyAXKCYGXLBKRGAT-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.75
Rot. Bonds7

About 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid

2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid (PubChem CID 18404858) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid
PubChem CID18404858
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(N(C(=O)NCC(=O)O)C(C)C)cc2C)cc1
InChIInChI=1S/C23H27N5O3/c1-15(2)28(23(31)27-14-21(29)30)20-11-8-17(16(3)13-20)5-4-12-26-19-9-6-18(7-10-19)22(24)25/h6-11,13,15,26H,12,14H2,1-3H3,(H3,24,25)(H,27,31)(H,29,30)
InChIKeyAXKCYGXLBKRGAT-UHFFFAOYSA-N
XLogP2.75
TPSA131.54 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.75
H-Bond Donors ≤ 55
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

ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate
CID 18405087
4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404990
3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide
CID 18404957
2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid
CID 70159546
2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid
CID 70160342
4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404972
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate
CID 18404956
tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18404889
methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate
CID 18404838
4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404928

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid (CID 18404858) is 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid is [H]/N=C(\N)c1ccc(NCC#Cc2ccc(N(C(=O)NCC(=O)O)C(C)C)cc2C)cc1.
What is the InChIKey of 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid?
The InChIKey is AXKCYGXLBKRGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15(2)28(23(31)27-14-21(29)30)20-11-8-17(16(3)13-20)5-4-12-26-19-9-6-18(7-10-19)22(24)25/h6-11,13,15,26H,12,14H2,1-3H3,(H3,24,25)(H,27,31)(H,29,30).
What are the key properties of 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid?
2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid has a molecular weight of 421.50 g/mol, XLogP of 2.75, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 18404858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).