(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid

C31H42FN5O7S2 — CID 10055336

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 10055336) has the molecular formula C31H42FN5O7S2 and a molecular weight of 679.84 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
• PubChem CID: 10055336
• Molecular Formula: C31H42FN5O7S2
• Molecular Weight: 679.84 g/mol
• Exact Mass: 679.25
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
• SMILES: C[C@H](NC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)(C)S)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](C(=O)O)C(C)(C)S
• InChI: InChI=1S/C31H42FN5O7S2/c1-16(34-28(42)23(30(2,3)45)36-26(40)21(33)14-17-8-12-20(38)13-9-17)25(39)35-22(15-18-6-10-19(32)11-7-18)27(41)37-24(29(43)44)31(4,5)46/h6-13,16,21-24,38,45-46H,14-15,33H2,1-5H3,(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,43,44)/t16-,21-,22-,23-,24-/m0/s1
• InChIKey: JQUBYQHWNHAKOO-AGIBEUSCSA-N
• XLogP: 1.10
• TPSA: 199.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.84
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid (CID 10055336) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid is C[C@H](NC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)(C)S)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](C(=O)O)C(C)(C)S.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?

The InChIKey is JQUBYQHWNHAKOO-AGIBEUSCSA-N. The full InChI is InChI=1S/C31H42FN5O7S2/c1-16(34-28(42)23(30(2,3)45)36-26(40)21(33)14-17-8-12-20(38)13-9-17)25(39)35-22(15-18-6-10-19(32)11-7-18)27(41)37-24(29(43)44)31(4,5)46/h6-13,16,21-24,38,45-46H,14-15,33H2,1-5H3,(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,43,44)/t16-,21-,22-,23-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 679.84 g/mol, XLogP of 1.10, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 10055336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).