(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-ethoxyphenyl)-2-(2-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C42H66N8O12S2 — CID 10373649

About (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-ethoxyphenyl)-2-(2-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-ethoxyphenyl)-2-(2-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 10373649) has the molecular formula C42H66N8O12S2 and a molecular weight of 939.17 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-ethoxyphenyl)-2-(2-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-ethoxyphenyl)-2-(2-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• PubChem CID: 10373649
• Molecular Formula: C42H66N8O12S2
• Molecular Weight: 939.17 g/mol
• Exact Mass: 938.42
• IUPAC Name: (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-ethoxyphenyl)-2-(2-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• SMILES: CCOc1ccc(C[C@H](NC(=O)C(C)S)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](C)CC)cc1
• InChI: InChI=1S/C42H66N8O12S2/c1-8-22(5)33(48-37(55)27(44-35(53)24(7)64)18-25-12-14-26(15-13-25)62-9-2)39(57)49-34(23(6)51)40(58)45-28(19-32(43)52)36(54)47-30(20-63)41(59)50-16-10-11-31(50)38(56)46-29(42(60)61)17-21(3)4/h12-15,21-24,27-31,33-34,51,63-64H,8-11,16-20H2,1-7H3,(H2,43,52)(H,44,53)(H,45,58)(H,46,56)(H,47,54)(H,48,55)(H,49,57)(H,60,61)/t22-,23+,24?,27-,28-,29-,30-,31-,33-,34-/m0/s1
• InChIKey: YNYCIRLCJFFUTD-KWUVMKCOSA-N
• XLogP: -0.79
• TPSA: 304.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.17
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

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-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-ethoxyphenyl)-2-(2-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-ethoxyphenyl)-2-(2-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 10373649) is (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-ethoxyphenyl)-2-(2-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-ethoxyphenyl)-2-(2-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-ethoxyphenyl)-2-(2-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CCOc1ccc(C[C@H](NC(=O)C(C)S)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](C)CC)cc1.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-ethoxyphenyl)-2-(2-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The InChIKey is YNYCIRLCJFFUTD-KWUVMKCOSA-N. The full InChI is InChI=1S/C42H66N8O12S2/c1-8-22(5)33(48-37(55)27(44-35(53)24(7)64)18-25-12-14-26(15-13-25)62-9-2)39(57)49-34(23(6)51)40(58)45-28(19-32(43)52)36(54)47-30(20-63)41(59)50-16-10-11-31(50)38(56)46-29(42(60)61)17-21(3)4/h12-15,21-24,27-31,33-34,51,63-64H,8-11,16-20H2,1-7H3,(H2,43,52)(H,44,53)(H,45,58)(H,46,56)(H,47,54)(H,48,55)(H,49,57)(H,60,61)/t22-,23+,24?,27-,28-,29-,30-,31-,33-,34-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-ethoxyphenyl)-2-(2-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-ethoxyphenyl)-2-(2-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 939.17 g/mol, XLogP of -0.79, 26 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-ethoxyphenyl)-2-(2-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10373649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).