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

C24H29N7O7 — CID 18495770

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid (PubChem CID 18495770) has the molecular formula C24H29N7O7 and a molecular weight of 527.54 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
• PubChem CID: 18495770
• Molecular Formula: C24H29N7O7
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
• SMILES: NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C24H29N7O7/c25-16(8-14-10-26-12-29-14)22(35)28-11-20(32)30-19(7-13-9-27-17-4-2-1-3-15(13)17)23(36)31-18(24(37)38)5-6-21(33)34/h1-4,9-10,12,16,18-19,27H,5-8,11,25H2,(H,26,29)(H,28,35)(H,30,32)(H,31,36)(H,33,34)(H,37,38)
• InChIKey: CRZXNIDIJVGYJV-UHFFFAOYSA-N
• XLogP: -0.96
• TPSA: 232.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	-0.96
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]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid (CID 18495770) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is CRZXNIDIJVGYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O7/c25-16(8-14-10-26-12-29-14)22(35)28-11-20(32)30-19(7-13-9-27-17-4-2-1-3-15(13)17)23(36)31-18(24(37)38)5-6-21(33)34/h1-4,9-10,12,16,18-19,27H,5-8,11,25H2,(H,26,29)(H,28,35)(H,30,32)(H,31,36)(H,33,34)(H,37,38).

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid has a molecular weight of 527.54 g/mol, XLogP of -0.96, 14 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]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18495770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).