(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid

C39H68N10O12S3 — CID 11297599

About (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 11297599) has the molecular formula C39H68N10O12S3 and a molecular weight of 965.23 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 11297599
• Molecular Formula: C39H68N10O12S3
• Molecular Weight: 965.23 g/mol
• Exact Mass: 964.42
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C39H68N10O12S3/c1-19(2)14-25(35(56)47-27(18-63)39(60)61)45-34(55)26(15-20(3)4)46-36(57)28-8-7-12-49(28)38(59)24(9-10-29(41)51)44-33(54)23(11-13-64-6)43-30(52)16-42-37(58)31(21(5)50)48-32(53)22(40)17-62/h19-28,31,50,62-63H,7-18,40H2,1-6H3,(H2,41,51)(H,42,58)(H,43,52)(H,44,54)(H,45,55)(H,46,57)(H,47,56)(H,48,53)(H,60,61)/t21-,22+,23+,24+,25+,26+,27+,28+,31+/m1/s1
• InChIKey: YNBFIRYNTABXON-RFYUJWLUSA-N
• XLogP: -3.23
• TPSA: 350.65 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.23
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid (CID 11297599) is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid is CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is YNBFIRYNTABXON-RFYUJWLUSA-N. The full InChI is InChI=1S/C39H68N10O12S3/c1-19(2)14-25(35(56)47-27(18-63)39(60)61)45-34(55)26(15-20(3)4)46-36(57)28-8-7-12-49(28)38(59)24(9-10-29(41)51)44-33(54)23(11-13-64-6)43-30(52)16-42-37(58)31(21(5)50)48-32(53)22(40)17-62/h19-28,31,50,62-63H,7-18,40H2,1-6H3,(H2,41,51)(H,42,58)(H,43,52)(H,44,54)(H,45,55)(H,46,57)(H,47,56)(H,48,53)(H,60,61)/t21-,22+,23+,24+,25+,26+,27+,28+,31+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 965.23 g/mol, XLogP of -3.23, 29 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 11297599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).