methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate

C35H35N3O4 — CID 20708066

IUPACmethyl (E)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)OC)C(/C=C/c2ccccc2)NC(=O)c2ccc(-c3cccc(OCC)c3)cc2)c1
InChIInChI=1S/C35H35N3O4/c1-3-42-30-14-8-12-28(23-30)26-16-18-27(19-17-26)34(39)38-32(20-15-24-9-5-4-6-10-24)31(35(40)41-2)22-25-11-7-13-29(21-25)33(36)37/h4-21,23,31-32H,3,22H2,1-2H3,(H3,36,37)(H,38,39)/b20-15+
InChIKeyPPBGNSZPDCEZLQ-HMMYKYKNSA-N
MW561.68 g/mol
LogP5.88
Rot. Bonds12

About methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate

methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate (PubChem CID 20708066) has the molecular formula C35H35N3O4 and a molecular weight of 561.68 g/mol. Its IUPAC name is methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate
PubChem CID20708066
Molecular FormulaC35H35N3O4
Molecular Weight561.68 g/mol
Exact Mass561.26
IUPAC Namemethyl (E)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)OC)C(/C=C/c2ccccc2)NC(=O)c2ccc(-c3cccc(OCC)c3)cc2)c1
InChIInChI=1S/C35H35N3O4/c1-3-42-30-14-8-12-28(23-30)26-16-18-27(19-17-26)34(39)38-32(20-15-24-9-5-4-6-10-24)31(35(40)41-2)22-25-11-7-13-29(21-25)33(36)37/h4-21,23,31-32H,3,22H2,1-2H3,(H3,36,37)(H,38,39)/b20-15+
InChIKeyPPBGNSZPDCEZLQ-HMMYKYKNSA-N
XLogP5.88
TPSA114.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate?
The IUPAC name of methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate (CID 20708066) is methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate.
What is the SMILES notation for methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate?
The canonical SMILES for methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate is [H]/N=C(\N)c1cccc(CC(C(=O)OC)C(/C=C/c2ccccc2)NC(=O)c2ccc(-c3cccc(OCC)c3)cc2)c1.
What is the InChIKey of methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate?
The InChIKey is PPBGNSZPDCEZLQ-HMMYKYKNSA-N. The full InChI is InChI=1S/C35H35N3O4/c1-3-42-30-14-8-12-28(23-30)26-16-18-27(19-17-26)34(39)38-32(20-15-24-9-5-4-6-10-24)31(35(40)41-2)22-25-11-7-13-29(21-25)33(36)37/h4-21,23,31-32H,3,22H2,1-2H3,(H3,36,37)(H,38,39)/b20-15+.
What are the key properties of methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate?
methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate has a molecular weight of 561.68 g/mol, XLogP of 5.88, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate is sourced from PubChem (CID 20708066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).