(2-aminoacetyl)oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

C31H32N6O7 — CID 134479538

IUPAC(2-aminoacetyl)oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)CN)cc1
InChIInChI=1S/C31H32N6O7/c1-3-18-12-23(29(39)36-20-8-6-19(7-9-20)28(33)34)22(13-25(18)42-2)21-10-11-24(30(40)35-15-17-4-5-17)37-27(21)31(41)44-16-43-26(38)14-32/h3,6-13,17H,1,4-5,14-16,32H2,2H3,(H3,33,34)(H,35,40)(H,36,39)
InChIKeyCWEOZEZACMQSAB-UHFFFAOYSA-N
MW600.63 g/mol
LogP2.69
Rot. Bonds13

About (2-aminoacetyl)oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

(2-aminoacetyl)oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 134479538) has the molecular formula C31H32N6O7 and a molecular weight of 600.63 g/mol. Its IUPAC name is (2-aminoacetyl)oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name(2-aminoacetyl)oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
PubChem CID134479538
Molecular FormulaC31H32N6O7
Molecular Weight600.63 g/mol
Exact Mass600.23
IUPAC Name(2-aminoacetyl)oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)CN)cc1
InChIInChI=1S/C31H32N6O7/c1-3-18-12-23(29(39)36-20-8-6-19(7-9-20)28(33)34)22(13-25(18)42-2)21-10-11-24(30(40)35-15-17-4-5-17)37-27(21)31(41)44-16-43-26(38)14-32/h3,6-13,17H,1,4-5,14-16,32H2,2H3,(H3,33,34)(H,35,40)(H,36,39)
InChIKeyCWEOZEZACMQSAB-UHFFFAOYSA-N
XLogP2.69
TPSA208.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.63
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2-aminoacetyl)oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl)oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of (2-aminoacetyl)oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 134479538) is (2-aminoacetyl)oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for (2-aminoacetyl)oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for (2-aminoacetyl)oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)CN)cc1.
What is the InChIKey of (2-aminoacetyl)oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is CWEOZEZACMQSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O7/c1-3-18-12-23(29(39)36-20-8-6-19(7-9-20)28(33)34)22(13-25(18)42-2)21-10-11-24(30(40)35-15-17-4-5-17)37-27(21)31(41)44-16-43-26(38)14-32/h3,6-13,17H,1,4-5,14-16,32H2,2H3,(H3,33,34)(H,35,40)(H,36,39).
What are the key properties of (2-aminoacetyl)oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
(2-aminoacetyl)oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 600.63 g/mol, XLogP of 2.69, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl)oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 134479538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).