2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

C33H42N6O5 — CID 19949020

About 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 19949020) has the molecular formula C33H42N6O5 and a molecular weight of 602.74 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 19949020
• Molecular Formula: C33H42N6O5
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.32
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C33H42N6O5/c1-5-19(4)29(32(42)38-28(18(2)3)33(43)44)39-31(41)27(15-21-17-36-26-13-9-7-11-23(21)26)37-30(40)24(34)14-20-16-35-25-12-8-6-10-22(20)25/h6-13,16-19,24,27-29,35-36H,5,14-15,34H2,1-4H3,(H,37,40)(H,38,42)(H,39,41)(H,43,44)
• InChIKey: RZPYOXYHWUTOAP-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 182.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (CID 19949020) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is RZPYOXYHWUTOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O5/c1-5-19(4)29(32(42)38-28(18(2)3)33(43)44)39-31(41)27(15-21-17-36-26-13-9-7-11-23(21)26)37-30(40)24(34)14-20-16-35-25-12-8-6-10-22(20)25/h6-13,16-19,24,27-29,35-36H,5,14-15,34H2,1-4H3,(H,37,40)(H,38,42)(H,39,41)(H,43,44).

What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 602.74 g/mol, XLogP of 3.00, 14 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 19949020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).