(2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid

C35H29N5O5 — CID 101045775

About (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid (PubChem CID 101045775) has the molecular formula C35H29N5O5 and a molecular weight of 599.65 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 101045775
• Molecular Formula: C35H29N5O5
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.22
• IUPAC Name: (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid
• SMILES: O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1C(=O)Nc1ccccc1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C35H29N5O5/c41-32(18-22-20-37-28-14-6-2-10-24(22)28)38-29-15-7-3-11-25(29)33(42)39-30-16-8-4-12-26(30)34(43)40-31(35(44)45)17-21-19-36-27-13-5-1-9-23(21)27/h1-16,19-20,31,36-37H,17-18H2,(H,38,41)(H,39,42)(H,40,43)(H,44,45)/t31-/m1/s1
• InChIKey: KPQGTRZAZXAPJF-WJOKGBTCSA-N
• XLogP: 5.51
• TPSA: 156.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid (CID 101045775) is (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid is O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1C(=O)Nc1ccccc1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid?

The InChIKey is KPQGTRZAZXAPJF-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H29N5O5/c41-32(18-22-20-37-28-14-6-2-10-24(22)28)38-29-15-7-3-11-25(29)33(42)39-30-16-8-4-12-26(30)34(43)40-31(35(44)45)17-21-19-36-27-13-5-1-9-23(21)27/h1-16,19-20,31,36-37H,17-18H2,(H,38,41)(H,39,42)(H,40,43)(H,44,45)/t31-/m1/s1.

What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid?

(2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 599.65 g/mol, XLogP of 5.51, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 101045775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).