2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C31H37N7O7 — CID 18747849

About 2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18747849) has the molecular formula C31H37N7O7 and a molecular weight of 619.68 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18747849
• Molecular Formula: C31H37N7O7
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.28
• IUPAC Name: 2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C31H37N7O7/c1-16(39)27(33)30(43)36-23(10-11-26(32)40)28(41)37-24(12-17-14-34-21-8-4-2-6-19(17)21)29(42)38-25(31(44)45)13-18-15-35-22-9-5-3-7-20(18)22/h2-9,14-16,23-25,27,34-35,39H,10-13,33H2,1H3,(H2,32,40)(H,36,43)(H,37,41)(H,38,42)(H,44,45)
• InChIKey: CIBSQAVFJTXVJC-UHFFFAOYSA-N
• XLogP: -0.05
• TPSA: 245.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18747849) is 2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(O)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is CIBSQAVFJTXVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O7/c1-16(39)27(33)30(43)36-23(10-11-26(32)40)28(41)37-24(12-17-14-34-21-8-4-2-6-19(17)21)29(42)38-25(31(44)45)13-18-15-35-22-9-5-3-7-20(18)22/h2-9,14-16,23-25,27,34-35,39H,10-13,33H2,1H3,(H2,32,40)(H,36,43)(H,37,41)(H,38,42)(H,44,45).

What are the key properties of 2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 619.68 g/mol, XLogP of -0.05, 15 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18747849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).