(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C32H45N7O6 — CID 46879273

About (2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 46879273) has the molecular formula C32H45N7O6 and a molecular weight of 623.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 46879273
• Molecular Formula: C32H45N7O6
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.34
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C32H45N7O6/c1-2-3-4-5-6-7-8-9-10-29(41)37-26(15-22-11-13-25(40)14-12-22)30(42)38-27(16-23-18-33-20-35-23)31(43)39-28(32(44)45)17-24-19-34-21-36-24/h11-14,18-21,26-28,40H,2-10,15-17H2,1H3,(H,33,35)(H,34,36)(H,37,41)(H,38,42)(H,39,43)(H,44,45)/t26-,27-,28-/m0/s1
• InChIKey: HSVXOBPWZDLGOD-KCHLEUMXSA-N
• XLogP: 2.94
• TPSA: 202.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 46879273) is (2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is HSVXOBPWZDLGOD-KCHLEUMXSA-N. The full InChI is InChI=1S/C32H45N7O6/c1-2-3-4-5-6-7-8-9-10-29(41)37-26(15-22-11-13-25(40)14-12-22)30(42)38-27(16-23-18-33-20-35-23)31(43)39-28(32(44)45)17-24-19-34-21-36-24/h11-14,18-21,26-28,40H,2-10,15-17H2,1H3,(H,33,35)(H,34,36)(H,37,41)(H,38,42)(H,39,43)(H,44,45)/t26-,27-,28-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 623.76 g/mol, XLogP of 2.94, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 46879273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).