2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid

C41H58N8O10S2 — CID 121232614

About 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid

2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121232614) has the molecular formula C41H58N8O10S2 and a molecular weight of 887.09 g/mol. Its IUPAC name is 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 121232614
• Molecular Formula: C41H58N8O10S2
• Molecular Weight: 887.09 g/mol
• Exact Mass: 886.37
• IUPAC Name: 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC12CC(=O)NC3(CC3)C(=O)CC(=O)NCc3nc(cs3)C(O)(O1)C(c1nc(C(=O)O)cs1)=N2
• InChI: InChI=1S/C41H58N8O10S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(52)45-26(19-30(42)51)36(55)44-25(2)15-16-40-21-33(54)48-39(17-18-39)29(50)20-32(53)43-22-34-47-28(24-60-34)41(58,59-40)35(49-40)37-46-27(23-61-37)38(56)57/h23-26,58H,3-22H2,1-2H3,(H2,42,51)(H,43,53)(H,44,55)(H,45,52)(H,48,54)(H,56,57)/t25-,26+,40?,41?/m0/s1
• InChIKey: NDQIKAZJDJFIFF-MUKZPCSNSA-N
• XLogP: 3.63
• TPSA: 281.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.09
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid (CID 121232614) is 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid is CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC12CC(=O)NC3(CC3)C(=O)CC(=O)NCc3nc(cs3)C(O)(O1)C(c1nc(C(=O)O)cs1)=N2.

What is the InChIKey of 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is NDQIKAZJDJFIFF-MUKZPCSNSA-N. The full InChI is InChI=1S/C41H58N8O10S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(52)45-26(19-30(42)51)36(55)44-25(2)15-16-40-21-33(54)48-39(17-18-39)29(50)20-32(53)43-22-34-47-28(24-60-34)41(58,59-40)35(49-40)37-46-27(23-61-37)38(56)57/h23-26,58H,3-22H2,1-2H3,(H2,42,51)(H,43,53)(H,44,55)(H,45,52)(H,48,54)(H,56,57)/t25-,26+,40?,41?/m0/s1.

What are the key properties of 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid?

2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 887.09 g/mol, XLogP of 3.63, 22 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121232614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).