14-[(3R,5S)-1-[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-14-oxotetradecanoic acid

C44H67N7O10S — CID 171544873

About 14-[(3R,5S)-1-[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-14-oxotetradecanoic acid

14-[(3R,5S)-1-[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-14-oxotetradecanoic acid (PubChem CID 171544873) has the molecular formula C44H67N7O10S and a molecular weight of 886.13 g/mol. Its IUPAC name is 14-[(3R,5S)-1-[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-14-oxotetradecanoic acid.

Molecular Properties

• Compound Name: 14-[(3R,5S)-1-[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-14-oxotetradecanoic acid
• PubChem CID: 171544873
• Molecular Formula: C44H67N7O10S
• Molecular Weight: 886.13 g/mol
• Exact Mass: 885.47
• IUPAC Name: 14-[(3R,5S)-1-[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-14-oxotetradecanoic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OC(=O)CCCCCCCCCCCCC(=O)O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCN=[N+]=[N-])C(C)(C)C)cc1
• InChI: InChI=1S/C44H67N7O10S/c1-32-40(62-31-47-32)34-19-17-33(18-20-34)28-46-42(56)36-27-35(61-39(55)16-14-12-10-8-6-5-7-9-11-13-15-38(53)54)29-51(36)43(57)41(44(2,3)4)49-37(52)30-60-26-25-59-24-23-58-22-21-48-50-45/h17-20,31,35-36,41H,5-16,21-30H2,1-4H3,(H,46,56)(H,49,52)(H,53,54)/t35-,36+,41-/m1/s1
• InChIKey: FNMGFAKURJLVKK-MPEXOLBDSA-N
• XLogP: 6.90
• TPSA: 231.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.13
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[(3R,5S)-1-[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-14-oxotetradecanoic acid?

The IUPAC name of 14-[(3R,5S)-1-[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-14-oxotetradecanoic acid (CID 171544873) is 14-[(3R,5S)-1-[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-14-oxotetradecanoic acid.

What is the SMILES notation for 14-[(3R,5S)-1-[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-14-oxotetradecanoic acid?

The canonical SMILES for 14-[(3R,5S)-1-[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-14-oxotetradecanoic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OC(=O)CCCCCCCCCCCCC(=O)O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCN=[N+]=[N-])C(C)(C)C)cc1.

What is the InChIKey of 14-[(3R,5S)-1-[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-14-oxotetradecanoic acid?

The InChIKey is FNMGFAKURJLVKK-MPEXOLBDSA-N. The full InChI is InChI=1S/C44H67N7O10S/c1-32-40(62-31-47-32)34-19-17-33(18-20-34)28-46-42(56)36-27-35(61-39(55)16-14-12-10-8-6-5-7-9-11-13-15-38(53)54)29-51(36)43(57)41(44(2,3)4)49-37(52)30-60-26-25-59-24-23-58-22-21-48-50-45/h17-20,31,35-36,41H,5-16,21-30H2,1-4H3,(H,46,56)(H,49,52)(H,53,54)/t35-,36+,41-/m1/s1.

What are the key properties of 14-[(3R,5S)-1-[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-14-oxotetradecanoic acid?

14-[(3R,5S)-1-[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-14-oxotetradecanoic acid has a molecular weight of 886.13 g/mol, XLogP of 6.90, 31 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(3R,5S)-1-[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-14-oxotetradecanoic acid is sourced from PubChem (CID 171544873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).