(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-N'-tritylbutanediamide

C40H37N3O7 — CID 504774

About (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-N'-tritylbutanediamide

(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-N'-tritylbutanediamide (PubChem CID 504774) has the molecular formula C40H37N3O7 and a molecular weight of 671.75 g/mol. Its IUPAC name is (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-N'-tritylbutanediamide.

Molecular Properties

• Compound Name: (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-N'-tritylbutanediamide
• PubChem CID: 504774
• Molecular Formula: C40H37N3O7
• Molecular Weight: 671.75 g/mol
• Exact Mass: 671.26
• IUPAC Name: (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-N'-tritylbutanediamide
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCc1ccc(O)c(O)c1
• InChI: InChI=1S/C40H37N3O7/c44-33-19-16-27(24-35(33)46)18-21-37(48)42-32(39(50)41-23-22-28-17-20-34(45)36(47)25-28)26-38(49)43-40(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-21,24-25,32,44-47H,22-23,26H2,(H,41,50)(H,42,48)(H,43,49)/t32-/m0/s1
• InChIKey: YMODCZZEDMASEK-YTTGMZPUSA-N
• XLogP: 4.86
• TPSA: 168.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.75
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-N'-tritylbutanediamide?

The IUPAC name of (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-N'-tritylbutanediamide (CID 504774) is (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-N'-tritylbutanediamide.

What is the SMILES notation for (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-N'-tritylbutanediamide?

The canonical SMILES for (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-N'-tritylbutanediamide is O=C(C=Cc1ccc(O)c(O)c1)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCc1ccc(O)c(O)c1.

What is the InChIKey of (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-N'-tritylbutanediamide?

The InChIKey is YMODCZZEDMASEK-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H37N3O7/c44-33-19-16-27(24-35(33)46)18-21-37(48)42-32(39(50)41-23-22-28-17-20-34(45)36(47)25-28)26-38(49)43-40(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-21,24-25,32,44-47H,22-23,26H2,(H,41,50)(H,42,48)(H,43,49)/t32-/m0/s1.

What are the key properties of (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-N'-tritylbutanediamide?

(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-N'-tritylbutanediamide has a molecular weight of 671.75 g/mol, XLogP of 4.86, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-N'-tritylbutanediamide is sourced from PubChem (CID 504774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).