methyl N-[1-[2-[3-[[3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C46H62N8O6S — CID 11205196

About methyl N-[1-[2-[3-[[3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[3-[[3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11205196) has the molecular formula C46H62N8O6S and a molecular weight of 855.12 g/mol. Its IUPAC name is methyl N-[1-[2-[3-[[3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[3-[[3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 11205196
• Molecular Formula: C46H62N8O6S
• Molecular Weight: 855.12 g/mol
• Exact Mass: 854.45
• IUPAC Name: methyl N-[1-[2-[3-[[3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NN(Cc1ccc(-c2ccccn2)cc1)CC(O)C(Cc1ccccc1)NC(=O)C(N1CCN(Cc2csc(C(C)C)n2)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C46H62N8O6S/c1-30(2)42-48-34(29-61-42)27-52-23-24-54(44(52)59)39(46(6,7)8)41(57)49-36(25-31-15-11-10-12-16-31)37(55)28-53(51-40(56)38(45(3,4)5)50-43(58)60-9)26-32-18-20-33(21-19-32)35-17-13-14-22-47-35/h10-22,29-30,36-39,55H,23-28H2,1-9H3,(H,49,57)(H,50,58)(H,51,56)
• InChIKey: HXVNFLNWUSWZFD-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 169.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.12
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[3-[[3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[3-[[3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11205196) is methyl N-[1-[2-[3-[[3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[3-[[3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[3-[[3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NN(Cc1ccc(-c2ccccn2)cc1)CC(O)C(Cc1ccccc1)NC(=O)C(N1CCN(Cc2csc(C(C)C)n2)C1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl N-[1-[2-[3-[[3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HXVNFLNWUSWZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N8O6S/c1-30(2)42-48-34(29-61-42)27-52-23-24-54(44(52)59)39(46(6,7)8)41(57)49-36(25-31-15-11-10-12-16-31)37(55)28-53(51-40(56)38(45(3,4)5)50-43(58)60-9)26-32-18-20-33(21-19-32)35-17-13-14-22-47-35/h10-22,29-30,36-39,55H,23-28H2,1-9H3,(H,49,57)(H,50,58)(H,51,56).

What are the key properties of methyl N-[1-[2-[3-[[3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[3-[[3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 855.12 g/mol, XLogP of 6.37, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[3-[[3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11205196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).