2-[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-thiazol-4-yl]-2-oxoacetyl]-1,3-thiazole-4-carboxylic acid

C41H57N7O11S2 — CID 138857350

About 2-[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-thiazol-4-yl]-2-oxoacetyl]-1,3-thiazole-4-carboxylic acid

2-[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-thiazol-4-yl]-2-oxoacetyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 138857350) has the molecular formula C41H57N7O11S2 and a molecular weight of 888.08 g/mol. Its IUPAC name is 2-[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-thiazol-4-yl]-2-oxoacetyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[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-thiazol-4-yl]-2-oxoacetyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 138857350
• Molecular Formula: C41H57N7O11S2
• Molecular Weight: 888.08 g/mol
• Exact Mass: 887.36
• IUPAC Name: 2-[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-thiazol-4-yl]-2-oxoacetyl]-1,3-thiazole-4-carboxylic 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)C(=O)c3nc(C(=O)O)cs3)cs2)CC1
• InChI: InChI=1S/C41H57N7O11S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-32(52)45-27(20-31(42)51)38(57)44-25(2)15-16-26(49)19-34(54)48-41(17-18-41)30(50)21-33(53)43-22-35-46-28(23-60-35)36(55)37(56)39-47-29(24-61-39)40(58)59/h23-25,27H,3-22H2,1-2H3,(H2,42,51)(H,43,53)(H,44,57)(H,45,52)(H,48,54)(H,58,59)/t25-,27+/m0/s1
• InChIKey: SBMSABMGICGIJN-AHKZPQOWSA-N
• XLogP: 3.89
• TPSA: 290.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.08
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[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-thiazol-4-yl]-2-oxoacetyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[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-thiazol-4-yl]-2-oxoacetyl]-1,3-thiazole-4-carboxylic acid (CID 138857350) is 2-[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-thiazol-4-yl]-2-oxoacetyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[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-thiazol-4-yl]-2-oxoacetyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[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-thiazol-4-yl]-2-oxoacetyl]-1,3-thiazole-4-carboxylic 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)C(=O)c3nc(C(=O)O)cs3)cs2)CC1.

What is the InChIKey of 2-[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-thiazol-4-yl]-2-oxoacetyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is SBMSABMGICGIJN-AHKZPQOWSA-N. The full InChI is InChI=1S/C41H57N7O11S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-32(52)45-27(20-31(42)51)38(57)44-25(2)15-16-26(49)19-34(54)48-41(17-18-41)30(50)21-33(53)43-22-35-46-28(23-60-35)36(55)37(56)39-47-29(24-61-39)40(58)59/h23-25,27H,3-22H2,1-2H3,(H2,42,51)(H,43,53)(H,44,57)(H,45,52)(H,48,54)(H,58,59)/t25-,27+/m0/s1.

What are the key properties of 2-[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-thiazol-4-yl]-2-oxoacetyl]-1,3-thiazole-4-carboxylic acid?

2-[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-thiazol-4-yl]-2-oxoacetyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 888.08 g/mol, XLogP of 3.89, 32 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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-thiazol-4-yl]-2-oxoacetyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 138857350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).