(2S)-2-[[2-(4-carbamimidoylanilino)-2-[5-methoxy-2-(2-phenylacetyl)-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid

C39H36N4O6 — CID 11411220

About (2S)-2-[[2-(4-carbamimidoylanilino)-2-[5-methoxy-2-(2-phenylacetyl)-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid

(2S)-2-[[2-(4-carbamimidoylanilino)-2-[5-methoxy-2-(2-phenylacetyl)-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid (PubChem CID 11411220) has the molecular formula C39H36N4O6 and a molecular weight of 656.74 g/mol. Its IUPAC name is (2S)-2-[[2-(4-carbamimidoylanilino)-2-[5-methoxy-2-(2-phenylacetyl)-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(4-carbamimidoylanilino)-2-[5-methoxy-2-(2-phenylacetyl)-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid
• PubChem CID: 11411220
• Molecular Formula: C39H36N4O6
• Molecular Weight: 656.74 g/mol
• Exact Mass: 656.26
• IUPAC Name: (2S)-2-[[2-(4-carbamimidoylanilino)-2-[5-methoxy-2-(2-phenylacetyl)-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)N[C@H](C(=O)O)c2ccccc2)c2cc(OC)c(OCc3ccccc3)cc2C(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C39H36N4O6/c1-48-33-23-31(30(32(44)21-25-11-5-2-6-12-25)22-34(33)49-24-26-13-7-3-8-14-26)36(42-29-19-17-28(18-20-29)37(40)41)38(45)43-35(39(46)47)27-15-9-4-10-16-27/h2-20,22-23,35-36,42H,21,24H2,1H3,(H3,40,41)(H,43,45)(H,46,47)/t35-,36?/m0/s1
• InChIKey: VTMDRMAPYBSBFM-TYIYNAFKSA-N
• XLogP: 6.08
• TPSA: 163.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.74
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-carbamimidoylanilino)-2-[5-methoxy-2-(2-phenylacetyl)-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid?

The IUPAC name of (2S)-2-[[2-(4-carbamimidoylanilino)-2-[5-methoxy-2-(2-phenylacetyl)-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid (CID 11411220) is (2S)-2-[[2-(4-carbamimidoylanilino)-2-[5-methoxy-2-(2-phenylacetyl)-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[[2-(4-carbamimidoylanilino)-2-[5-methoxy-2-(2-phenylacetyl)-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[[2-(4-carbamimidoylanilino)-2-[5-methoxy-2-(2-phenylacetyl)-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)N[C@H](C(=O)O)c2ccccc2)c2cc(OC)c(OCc3ccccc3)cc2C(=O)Cc2ccccc2)cc1.

What is the InChIKey of (2S)-2-[[2-(4-carbamimidoylanilino)-2-[5-methoxy-2-(2-phenylacetyl)-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid?

The InChIKey is VTMDRMAPYBSBFM-TYIYNAFKSA-N. The full InChI is InChI=1S/C39H36N4O6/c1-48-33-23-31(30(32(44)21-25-11-5-2-6-12-25)22-34(33)49-24-26-13-7-3-8-14-26)36(42-29-19-17-28(18-20-29)37(40)41)38(45)43-35(39(46)47)27-15-9-4-10-16-27/h2-20,22-23,35-36,42H,21,24H2,1H3,(H3,40,41)(H,43,45)(H,46,47)/t35-,36?/m0/s1.

What are the key properties of (2S)-2-[[2-(4-carbamimidoylanilino)-2-[5-methoxy-2-(2-phenylacetyl)-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid?

(2S)-2-[[2-(4-carbamimidoylanilino)-2-[5-methoxy-2-(2-phenylacetyl)-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid has a molecular weight of 656.74 g/mol, XLogP of 6.08, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(4-carbamimidoylanilino)-2-[5-methoxy-2-(2-phenylacetyl)-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 11411220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).