2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid

C25H29N5O4 — CID 70160342

IUPAC2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(NCC(=O)N(CC(=O)O)C(=O)CC)cc2C)cc1
InChIInChI=1S/C25H29N5O4/c1-4-22(31)30(15-24(33)34)23(32)14-29-21-13-16(2)19(12-17(21)3)6-5-11-28-20-9-7-18(8-10-20)25(26)27/h7-10,12-13,28-29H,4,11,14-15H2,1-3H3,(H3,26,27)(H,33,34)
InChIKeyBPEOLQAHAZJYND-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.31
Rot. Bonds9

About 2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid

2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid (PubChem CID 70160342) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid
PubChem CID70160342
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(NCC(=O)N(CC(=O)O)C(=O)CC)cc2C)cc1
InChIInChI=1S/C25H29N5O4/c1-4-22(31)30(15-24(33)34)23(32)14-29-21-13-16(2)19(12-17(21)3)6-5-11-28-20-9-7-18(8-10-20)25(26)27/h7-10,12-13,28-29H,4,11,14-15H2,1-3H3,(H3,26,27)(H,33,34)
InChIKeyBPEOLQAHAZJYND-UHFFFAOYSA-N
XLogP2.31
TPSA148.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid?
The IUPAC name of 2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid (CID 70160342) is 2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid?
The canonical SMILES for 2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid is [H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(NCC(=O)N(CC(=O)O)C(=O)CC)cc2C)cc1.
What is the InChIKey of 2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid?
The InChIKey is BPEOLQAHAZJYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-4-22(31)30(15-24(33)34)23(32)14-29-21-13-16(2)19(12-17(21)3)6-5-11-28-20-9-7-18(8-10-20)25(26)27/h7-10,12-13,28-29H,4,11,14-15H2,1-3H3,(H3,26,27)(H,33,34).
What are the key properties of 2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid?
2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid has a molecular weight of 463.54 g/mol, XLogP of 2.31, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid is sourced from PubChem (CID 70160342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).