[1-[12-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]triazol-4-yl]methyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate

C52H67FN10O7S — CID 172872655

About [1-[12-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]triazol-4-yl]methyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate

[1-[12-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]triazol-4-yl]methyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 172872655) has the molecular formula C52H67FN10O7S and a molecular weight of 995.24 g/mol. Its IUPAC name is [1-[12-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]triazol-4-yl]methyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [1-[12-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]triazol-4-yl]methyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate
• PubChem CID: 172872655
• Molecular Formula: C52H67FN10O7S
• Molecular Weight: 995.24 g/mol
• Exact Mass: 994.49
• IUPAC Name: [1-[12-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]triazol-4-yl]methyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCCCCCCCCn2cc(COC(=O)NCc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)nn2)C(C)(C)C)cc1
• InChI: InChI=1S/C52H67FN10O7S/c1-34-46(71-33-57-34)37-19-15-35(16-20-37)28-55-49(67)44-27-41(64)31-63(44)50(68)47(52(2,3)4)59-45(65)14-12-10-8-6-5-7-9-11-13-25-62-30-40(60-61-62)32-70-51(69)56-29-36-17-21-38(22-18-36)48(66)58-43-24-23-39(53)26-42(43)54/h15-24,26,30,33,41,44,47,64H,5-14,25,27-29,31-32,54H2,1-4H3,(H,55,67)(H,56,69)(H,58,66)(H,59,65)
• InChIKey: WVGQTDZMZRYXFR-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 235.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	995.24
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[12-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]triazol-4-yl]methyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate?

The IUPAC name of [1-[12-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]triazol-4-yl]methyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate (CID 172872655) is [1-[12-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]triazol-4-yl]methyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate.

What is the SMILES notation for [1-[12-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]triazol-4-yl]methyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate?

The canonical SMILES for [1-[12-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]triazol-4-yl]methyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCCCCCCCCn2cc(COC(=O)NCc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)nn2)C(C)(C)C)cc1.

What is the InChIKey of [1-[12-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]triazol-4-yl]methyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate?

The InChIKey is WVGQTDZMZRYXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H67FN10O7S/c1-34-46(71-33-57-34)37-19-15-35(16-20-37)28-55-49(67)44-27-41(64)31-63(44)50(68)47(52(2,3)4)59-45(65)14-12-10-8-6-5-7-9-11-13-25-62-30-40(60-61-62)32-70-51(69)56-29-36-17-21-38(22-18-36)48(66)58-43-24-23-39(53)26-42(43)54/h15-24,26,30,33,41,44,47,64H,5-14,25,27-29,31-32,54H2,1-4H3,(H,55,67)(H,56,69)(H,58,66)(H,59,65).

What are the key properties of [1-[12-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]triazol-4-yl]methyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate?

[1-[12-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]triazol-4-yl]methyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 995.24 g/mol, XLogP of 7.82, 24 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[12-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]triazol-4-yl]methyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 172872655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).