3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[3-(4-pentylphenyl)but-2-enoylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxopentanoic acid

C35H43N5O7 — CID 90720526

About 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[3-(4-pentylphenyl)but-2-enoylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxopentanoic acid

3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[3-(4-pentylphenyl)but-2-enoylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxopentanoic acid (PubChem CID 90720526) has the molecular formula C35H43N5O7 and a molecular weight of 645.76 g/mol. Its IUPAC name is 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[3-(4-pentylphenyl)but-2-enoylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[3-(4-pentylphenyl)but-2-enoylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxopentanoic acid
• PubChem CID: 90720526
• Molecular Formula: C35H43N5O7
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.32
• IUPAC Name: 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[3-(4-pentylphenyl)but-2-enoylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxopentanoic acid
• SMILES: CCCCCc1ccc(C(C)=CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(C)=O)cc1
• InChI: InChI=1S/C35H43N5O7/c1-4-5-6-9-23-12-14-24(15-13-23)21(2)16-32(43)38-29(17-25-20-37-27-11-8-7-10-26(25)27)34(46)40-30(18-31(36)42)35(47)39-28(22(3)41)19-33(44)45/h7-8,10-16,20,28-30,37H,4-6,9,17-19H2,1-3H3,(H2,36,42)(H,38,43)(H,39,47)(H,40,46)(H,44,45)
• InChIKey: TZORYEIASRFISY-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 200.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[3-(4-pentylphenyl)but-2-enoylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxopentanoic acid?

The IUPAC name of 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[3-(4-pentylphenyl)but-2-enoylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxopentanoic acid (CID 90720526) is 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[3-(4-pentylphenyl)but-2-enoylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[3-(4-pentylphenyl)but-2-enoylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxopentanoic acid?

The canonical SMILES for 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[3-(4-pentylphenyl)but-2-enoylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxopentanoic acid is CCCCCc1ccc(C(C)=CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(C)=O)cc1.

What is the InChIKey of 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[3-(4-pentylphenyl)but-2-enoylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxopentanoic acid?

The InChIKey is TZORYEIASRFISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O7/c1-4-5-6-9-23-12-14-24(15-13-23)21(2)16-32(43)38-29(17-25-20-37-27-11-8-7-10-26(25)27)34(46)40-30(18-31(36)42)35(47)39-28(22(3)41)19-33(44)45/h7-8,10-16,20,28-30,37H,4-6,9,17-19H2,1-3H3,(H2,36,42)(H,38,43)(H,39,47)(H,40,46)(H,44,45).

What are the key properties of 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[3-(4-pentylphenyl)but-2-enoylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxopentanoic acid?

3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[3-(4-pentylphenyl)but-2-enoylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 645.76 g/mol, XLogP of 2.94, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[3-(4-pentylphenyl)but-2-enoylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 90720526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).