(2R)-2-[[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid

C39H61N7O10S2 — CID 138857339

About (2R)-2-[[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 138857339) has the molecular formula C39H61N7O10S2 and a molecular weight of 852.09 g/mol. Its IUPAC name is (2R)-2-[[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 138857339
• Molecular Formula: C39H61N7O10S2
• Molecular Weight: 852.09 g/mol
• Exact Mass: 851.39
• IUPAC Name: (2R)-2-[[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCc2nc(C(=O)N[C@@H](CS)C(=O)O)cs2)CC1
• InChI: InChI=1S/C39H61N7O10S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-32(50)43-27(20-31(40)49)36(53)42-25(2)15-16-26(47)19-34(52)46-39(17-18-39)30(48)21-33(51)41-22-35-44-29(24-58-35)37(54)45-28(23-57)38(55)56/h24-25,27-28,57H,3-23H2,1-2H3,(H2,40,49)(H,41,51)(H,42,53)(H,43,50)(H,45,54)(H,46,52)(H,55,56)/t25-,27+,28-/m0/s1
• InChIKey: KCXGXVTXWMZMQB-ITHJLQSDSA-N
• XLogP: 2.79
• TPSA: 272.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.09
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid (CID 138857339) is (2R)-2-[[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid is CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCc2nc(C(=O)N[C@@H](CS)C(=O)O)cs2)CC1.

What is the InChIKey of (2R)-2-[[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is KCXGXVTXWMZMQB-ITHJLQSDSA-N. The full InChI is InChI=1S/C39H61N7O10S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-32(50)43-27(20-31(40)49)36(53)42-25(2)15-16-26(47)19-34(52)46-39(17-18-39)30(48)21-33(51)41-22-35-44-29(24-58-35)37(54)45-28(23-57)38(55)56/h24-25,27-28,57H,3-23H2,1-2H3,(H2,40,49)(H,41,51)(H,42,53)(H,43,50)(H,45,54)(H,46,52)(H,55,56)/t25-,27+,28-/m0/s1.

What are the key properties of (2R)-2-[[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 852.09 g/mol, XLogP of 2.79, 32 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 138857339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).