ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate

C28H29N7O4 — CID 20745449

About ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate

ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 20745449) has the molecular formula C28H29N7O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 20745449
• Molecular Formula: C28H29N7O4
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.23
• IUPAC Name: ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: CCOC(=O)CC(NC(=O)CNC(=O)c1cccc(N/C(=N/Cc2ccccn2)NC#N)c1)c1ccccc1
• InChI: InChI=1S/C28H29N7O4/c1-2-39-26(37)16-24(20-9-4-3-5-10-20)35-25(36)18-31-27(38)21-11-8-13-22(15-21)34-28(33-19-29)32-17-23-12-6-7-14-30-23/h3-15,24H,2,16-18H2,1H3,(H,31,38)(H,35,36)(H2,32,33,34)
• InChIKey: ZTQUMRKNQZTJEA-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 157.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 20745449) is ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate is CCOC(=O)CC(NC(=O)CNC(=O)c1cccc(N/C(=N/Cc2ccccn2)NC#N)c1)c1ccccc1.

What is the InChIKey of ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is ZTQUMRKNQZTJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O4/c1-2-39-26(37)16-24(20-9-4-3-5-10-20)35-25(36)18-31-27(38)21-11-8-13-22(15-21)34-28(33-19-29)32-17-23-12-6-7-14-30-23/h3-15,24H,2,16-18H2,1H3,(H,31,38)(H,35,36)(H2,32,33,34).

What are the key properties of ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate?

ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 527.59 g/mol, XLogP of 2.66, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 20745449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).