(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid

C28H46N8O11S — CID 22859656

About (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid

(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 22859656) has the molecular formula C28H46N8O11S and a molecular weight of 702.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid
• PubChem CID: 22859656
• Molecular Formula: C28H46N8O11S
• Molecular Weight: 702.79 g/mol
• Exact Mass: 702.30
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C28H46N8O11S/c1-12(2)21(34-24(42)17(11-48)31-14(4)38)26(44)33-16(10-20(30)40)23(41)35-22(13(3)37)27(45)36-9-5-6-18(36)25(43)32-15(28(46)47)7-8-19(29)39/h12-13,15-18,21-22,37,48H,5-11H2,1-4H3,(H2,29,39)(H2,30,40)(H,31,38)(H,32,43)(H,33,44)(H,34,42)(H,35,41)(H,46,47)/t13-,15+,16+,17+,18+,21+,22+/m1/s1
• InChIKey: PGBBRODLCYXUGY-KMUTURGZSA-N
• XLogP: -4.39
• TPSA: 309.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.79
LogP ≤ 5	-4.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid (CID 22859656) is (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The InChIKey is PGBBRODLCYXUGY-KMUTURGZSA-N. The full InChI is InChI=1S/C28H46N8O11S/c1-12(2)21(34-24(42)17(11-48)31-14(4)38)26(44)33-16(10-20(30)40)23(41)35-22(13(3)37)27(45)36-9-5-6-18(36)25(43)32-15(28(46)47)7-8-19(29)39/h12-13,15-18,21-22,37,48H,5-11H2,1-4H3,(H2,29,39)(H2,30,40)(H,31,38)(H,32,43)(H,33,44)(H,34,42)(H,35,41)(H,46,47)/t13-,15+,16+,17+,18+,21+,22+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?

(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 702.79 g/mol, XLogP of -4.39, 19 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 22859656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).