(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-1-[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-N-(2-oxoethyl)butanediamide

C42H74N8O11 — CID 130468859

About (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-1-[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-N-(2-oxoethyl)butanediamide

(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-1-[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-N-(2-oxoethyl)butanediamide (PubChem CID 130468859) has the molecular formula C42H74N8O11 and a molecular weight of 867.10 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-1-[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-N-(2-oxoethyl)butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-1-[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-N-(2-oxoethyl)butanediamide
• PubChem CID: 130468859
• Molecular Formula: C42H74N8O11
• Molecular Weight: 867.10 g/mol
• Exact Mass: 866.55
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-1-[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-N-(2-oxoethyl)butanediamide
• SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC=O)[C@@H](C)O)C(C)O
• InChI: InChI=1S/C42H74N8O11/c1-7-8-9-10-11-12-13-14-15-16-17-20-34(55)46-30(24-26(2)3)39(58)49-36(29(6)53)42(61)50-22-18-19-32(50)40(59)48-35(28(5)52)41(60)45-27(4)37(56)47-31(25-33(43)54)38(57)44-21-23-51/h23,26-32,35-36,52-53H,7-22,24-25H2,1-6H3,(H2,43,54)(H,44,57)(H,45,60)(H,46,55)(H,47,56)(H,48,59)(H,49,58)/t27-,28+,29?,30-,31-,32+,35-,36-/m0/s1
• InChIKey: KDXZJQJNWJUQBV-UWTPJYEWSA-N
• XLogP: 0.12
• TPSA: 295.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.10
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-1-[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-N-(2-oxoethyl)butanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-1-[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-N-(2-oxoethyl)butanediamide (CID 130468859) is (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-1-[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-N-(2-oxoethyl)butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-1-[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-N-(2-oxoethyl)butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-1-[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-N-(2-oxoethyl)butanediamide is CCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC=O)[C@@H](C)O)C(C)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-1-[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-N-(2-oxoethyl)butanediamide?

The InChIKey is KDXZJQJNWJUQBV-UWTPJYEWSA-N. The full InChI is InChI=1S/C42H74N8O11/c1-7-8-9-10-11-12-13-14-15-16-17-20-34(55)46-30(24-26(2)3)39(58)49-36(29(6)53)42(61)50-22-18-19-32(50)40(59)48-35(28(5)52)41(60)45-27(4)37(56)47-31(25-33(43)54)38(57)44-21-23-51/h23,26-32,35-36,52-53H,7-22,24-25H2,1-6H3,(H2,43,54)(H,44,57)(H,45,60)(H,46,55)(H,47,56)(H,48,59)(H,49,58)/t27-,28+,29?,30-,31-,32+,35-,36-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-1-[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-N-(2-oxoethyl)butanediamide?

(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-1-[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-N-(2-oxoethyl)butanediamide has a molecular weight of 867.10 g/mol, XLogP of 0.12, 31 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-1-[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-N-(2-oxoethyl)butanediamide is sourced from PubChem (CID 130468859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).