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

C23H31N5O6 — CID 101464053

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

(2S)-2-[2-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 101464053) has the molecular formula C23H31N5O6 and a molecular weight of 473.53 g/mol. Its IUPAC name is (2S)-2-[2-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 101464053
• Molecular Formula: C23H31N5O6
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.23
• IUPAC Name: (2S)-2-[2-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCCCC(NC(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C23H31N5O6/c1-3-4-5-18(27-22(32)19(26-14(2)29)11-16-12-24-13-25-16)21(31)28-20(23(33)34)10-15-6-8-17(30)9-7-15/h6-9,12-13,18-20,30H,3-5,10-11H2,1-2H3,(H,24,25)(H,26,29)(H,27,32)(H,28,31)(H,33,34)/t18?,19-,20+/m1/s1
• InChIKey: YKRIDBPGUUKWQQ-HUSUDBNBSA-N
• XLogP: 0.65
• TPSA: 173.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[2-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 101464053) is (2S)-2-[2-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

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

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

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

The InChIKey is YKRIDBPGUUKWQQ-HUSUDBNBSA-N. The full InChI is InChI=1S/C23H31N5O6/c1-3-4-5-18(27-22(32)19(26-14(2)29)11-16-12-24-13-25-16)21(31)28-20(23(33)34)10-15-6-8-17(30)9-7-15/h6-9,12-13,18-20,30H,3-5,10-11H2,1-2H3,(H,24,25)(H,26,29)(H,27,32)(H,28,31)(H,33,34)/t18?,19-,20+/m1/s1.

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

(2S)-2-[2-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 473.53 g/mol, XLogP of 0.65, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 101464053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).