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

C25H31N7O8 — CID 19948187

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid (PubChem CID 19948187) has the molecular formula C25H31N7O8 and a molecular weight of 557.56 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
• PubChem CID: 19948187
• Molecular Formula: C25H31N7O8
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.22
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
• SMILES: NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C25H31N7O8/c26-16(7-13-9-28-17-4-2-1-3-15(13)17)22(36)32-20(11-33)24(38)31-19(8-14-10-27-12-29-14)23(37)30-18(25(39)40)5-6-21(34)35/h1-4,9-10,12,16,18-20,28,33H,5-8,11,26H2,(H,27,29)(H,30,37)(H,31,38)(H,32,36)(H,34,35)(H,39,40)
• InChIKey: BFVFHYKGSZPOLE-UHFFFAOYSA-N
• XLogP: -1.60
• TPSA: 252.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid (CID 19948187) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid is NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)O.

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

The InChIKey is BFVFHYKGSZPOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O8/c26-16(7-13-9-28-17-4-2-1-3-15(13)17)22(36)32-20(11-33)24(38)31-19(8-14-10-27-12-29-14)23(37)30-18(25(39)40)5-6-21(34)35/h1-4,9-10,12,16,18-20,28,33H,5-8,11,26H2,(H,27,29)(H,30,37)(H,31,38)(H,32,36)(H,34,35)(H,39,40).

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid has a molecular weight of 557.56 g/mol, XLogP of -1.60, 15 rotatable bonds, 9 hydrogen bond donors, and 8 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-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 19948187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).