methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C49H65N6O10P — CID 86726257

About methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 86726257) has the molecular formula C49H65N6O10P and a molecular weight of 929.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 86726257
• Molecular Formula: C49H65N6O10P
• Molecular Weight: 929.07 g/mol
• Exact Mass: 928.45
• IUPAC Name: methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](OC(C)OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C49H65N6O10P/c1-33(65-66(60,61)62)64-41(31-38(51-44(56)42(48(2,3)4)53-46(58)63-8)29-35-22-24-37(25-23-35)39-21-15-16-26-50-39)40(30-34-17-11-9-12-18-34)52-45(57)43(49(5,6)7)55-28-27-54(47(55)59)32-36-19-13-10-14-20-36/h9-26,33,38,40-43H,27-32H2,1-8H3,(H,51,56)(H,52,57)(H,53,58)(H2,60,61,62)/t33?,38-,40-,41-,42+,43+/m0/s1
• InChIKey: SETBOPJPNDDSDW-OKIKAWTKSA-N
• XLogP: 6.86
• TPSA: 208.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.07
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 86726257) is methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](OC(C)OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SETBOPJPNDDSDW-OKIKAWTKSA-N. The full InChI is InChI=1S/C49H65N6O10P/c1-33(65-66(60,61)62)64-41(31-38(51-44(56)42(48(2,3)4)53-46(58)63-8)29-35-22-24-37(25-23-35)39-21-15-16-26-50-39)40(30-34-17-11-9-12-18-34)52-45(57)43(49(5,6)7)55-28-27-54(47(55)59)32-36-19-13-10-14-20-36/h9-26,33,38,40-43H,27-32H2,1-8H3,(H,51,56)(H,52,57)(H,53,58)(H2,60,61,62)/t33?,38-,40-,41-,42+,43+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 929.07 g/mol, XLogP of 6.86, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86726257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).