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

C23H29N7O6 — CID 18499733

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (PubChem CID 18499733) has the molecular formula C23H29N7O6 and a molecular weight of 499.53 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
• PubChem CID: 18499733
• Molecular Formula: C23H29N7O6
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.22
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
• SMILES: CC(O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)O
• InChI: InChI=1S/C23H29N7O6/c1-12(31)20(23(36)27-10-19(32)33)30-22(35)18(6-13-8-26-17-5-3-2-4-15(13)17)29-21(34)16(24)7-14-9-25-11-28-14/h2-5,8-9,11-12,16,18,20,26,31H,6-7,10,24H2,1H3,(H,25,28)(H,27,36)(H,29,34)(H,30,35)(H,32,33)
• InChIKey: SYEJMIIMJRKDKQ-UHFFFAOYSA-N
• XLogP: -1.45
• TPSA: 215.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (CID 18499733) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid is CC(O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)O.

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

The InChIKey is SYEJMIIMJRKDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O6/c1-12(31)20(23(36)27-10-19(32)33)30-22(35)18(6-13-8-26-17-5-3-2-4-15(13)17)29-21(34)16(24)7-14-9-25-11-28-14/h2-5,8-9,11-12,16,18,20,26,31H,6-7,10,24H2,1H3,(H,25,28)(H,27,36)(H,29,34)(H,30,35)(H,32,33).

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid has a molecular weight of 499.53 g/mol, XLogP of -1.45, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid is sourced from PubChem (CID 18499733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).