[(2S,3S,5S)-2-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] bis(phenylmethoxy)phosphoryloxymethyl carbonate

C63H75N6O12P — CID 86726254

About [(2S,3S,5S)-2-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] bis(phenylmethoxy)phosphoryloxymethyl carbonate

[(2S,3S,5S)-2-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] bis(phenylmethoxy)phosphoryloxymethyl carbonate (PubChem CID 86726254) has the molecular formula C63H75N6O12P and a molecular weight of 1139.30 g/mol. Its IUPAC name is [(2S,3S,5S)-2-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] bis(phenylmethoxy)phosphoryloxymethyl carbonate.

Molecular Properties

• Compound Name: [(2S,3S,5S)-2-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] bis(phenylmethoxy)phosphoryloxymethyl carbonate
• PubChem CID: 86726254
• Molecular Formula: C63H75N6O12P
• Molecular Weight: 1139.30 g/mol
• Exact Mass: 1138.52
• IUPAC Name: [(2S,3S,5S)-2-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] bis(phenylmethoxy)phosphoryloxymethyl carbonate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](OC(=O)OCOP(=O)(OCc1ccccc1)OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C63H75N6O12P/c1-62(2,3)55(67-59(72)76-7)57(70)65-51(38-46-31-33-50(34-32-46)52-30-20-21-35-64-52)40-54(81-61(74)77-44-80-82(75,78-42-48-26-16-10-17-27-48)79-43-49-28-18-11-19-29-49)53(39-45-22-12-8-13-23-45)66-58(71)56(63(4,5)6)69-37-36-68(60(69)73)41-47-24-14-9-15-25-47/h8-35,51,53-56H,36-44H2,1-7H3,(H,65,70)(H,66,71)(H,67,72)/t51-,53-,54-,55+,56+/m0/s1
• InChIKey: ZABXEEDGTHWYBW-ASKBQRLDSA-N
• XLogP: 11.05
• TPSA: 213.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.30
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [(2S,3S,5S)-2-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] bis(phenylmethoxy)phosphoryloxymethyl carbonate?

The IUPAC name of [(2S,3S,5S)-2-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] bis(phenylmethoxy)phosphoryloxymethyl carbonate (CID 86726254) is [(2S,3S,5S)-2-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] bis(phenylmethoxy)phosphoryloxymethyl carbonate.

What is the SMILES notation for [(2S,3S,5S)-2-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] bis(phenylmethoxy)phosphoryloxymethyl carbonate?

The canonical SMILES for [(2S,3S,5S)-2-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] bis(phenylmethoxy)phosphoryloxymethyl carbonate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](OC(=O)OCOP(=O)(OCc1ccccc1)OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of [(2S,3S,5S)-2-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] bis(phenylmethoxy)phosphoryloxymethyl carbonate?

The InChIKey is ZABXEEDGTHWYBW-ASKBQRLDSA-N. The full InChI is InChI=1S/C63H75N6O12P/c1-62(2,3)55(67-59(72)76-7)57(70)65-51(38-46-31-33-50(34-32-46)52-30-20-21-35-64-52)40-54(81-61(74)77-44-80-82(75,78-42-48-26-16-10-17-27-48)79-43-49-28-18-11-19-29-49)53(39-45-22-12-8-13-23-45)66-58(71)56(63(4,5)6)69-37-36-68(60(69)73)41-47-24-14-9-15-25-47/h8-35,51,53-56H,36-44H2,1-7H3,(H,65,70)(H,66,71)(H,67,72)/t51-,53-,54-,55+,56+/m0/s1.

What are the key properties of [(2S,3S,5S)-2-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] bis(phenylmethoxy)phosphoryloxymethyl carbonate?

[(2S,3S,5S)-2-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] bis(phenylmethoxy)phosphoryloxymethyl carbonate has a molecular weight of 1139.30 g/mol, XLogP of 11.05, 26 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S)-2-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] bis(phenylmethoxy)phosphoryloxymethyl carbonate is sourced from PubChem (CID 86726254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).