(2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C26H30N8O4 — CID 101168568

About (2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 101168568) has the molecular formula C26H30N8O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is (2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 101168568
• Molecular Formula: C26H30N8O4
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.24
• IUPAC Name: (2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: O=C(O)[C@H](Cc1cnc[nH]1)N(CCN(Cc1ccccn1)[C@@H](Cc1cnc[nH]1)C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C26H30N8O4/c35-25(36)23(11-21-13-27-17-31-21)33(15-19-5-1-3-7-29-19)9-10-34(16-20-6-2-4-8-30-20)24(26(37)38)12-22-14-28-18-32-22/h1-8,13-14,17-18,23-24H,9-12,15-16H2,(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t23-,24-/m0/s1
• InChIKey: CVIZLMCWWPCMKH-ZEQRLZLVSA-N
• XLogP: 1.62
• TPSA: 164.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 101168568) is (2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(O)[C@H](Cc1cnc[nH]1)N(CCN(Cc1ccccn1)[C@@H](Cc1cnc[nH]1)C(=O)O)Cc1ccccn1.

What is the InChIKey of (2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is CVIZLMCWWPCMKH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H30N8O4/c35-25(36)23(11-21-13-27-17-31-21)33(15-19-5-1-3-7-29-19)9-10-34(16-20-6-2-4-8-30-20)24(26(37)38)12-22-14-28-18-32-22/h1-8,13-14,17-18,23-24H,9-12,15-16H2,(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t23-,24-/m0/s1.

What are the key properties of (2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?

(2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 518.58 g/mol, XLogP of 1.62, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 101168568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).