(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-3-(4-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid

C28H36N4O6S2 — CID 10077086

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-3-(4-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-3-(4-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 10077086) has the molecular formula C28H36N4O6S2 and a molecular weight of 588.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-3-(4-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-3-(4-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
• PubChem CID: 10077086
• Molecular Formula: C28H36N4O6S2
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.21
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-3-(4-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
• SMILES: CC(C)(S)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS)NC(=O)[C@@H]1NCC[C@H]1c1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C28H36N4O6S2/c1-28(2,40)23(27(37)38)32-24(34)20(14-16-6-4-3-5-7-16)30-25(35)21(15-39)31-26(36)22-19(12-13-29-22)17-8-10-18(33)11-9-17/h3-11,19-23,29,33,39-40H,12-15H2,1-2H3,(H,30,35)(H,31,36)(H,32,34)(H,37,38)/t19-,20-,21+,22+,23-/m0/s1
• InChIKey: XVWBOKLAQHHERE-JFCAZQBUSA-N
• XLogP: 1.26
• TPSA: 156.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-[[(2R,3S)-3-(4-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-3-(4-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid (CID 10077086) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-3-(4-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-3-(4-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-3-(4-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid is CC(C)(S)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS)NC(=O)[C@@H]1NCC[C@H]1c1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-3-(4-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?

The InChIKey is XVWBOKLAQHHERE-JFCAZQBUSA-N. The full InChI is InChI=1S/C28H36N4O6S2/c1-28(2,40)23(27(37)38)32-24(34)20(14-16-6-4-3-5-7-16)30-25(35)21(15-39)31-26(36)22-19(12-13-29-22)17-8-10-18(33)11-9-17/h3-11,19-23,29,33,39-40H,12-15H2,1-2H3,(H,30,35)(H,31,36)(H,32,34)(H,37,38)/t19-,20-,21+,22+,23-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-3-(4-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-3-(4-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 588.75 g/mol, XLogP of 1.26, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-3-(4-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 10077086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).