bis[(2S,4S)-2-[(1S)-1-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-2-phenylethyl]-1-[ethoxy(hydroxy)phosphoryl]oxy-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-(4-pyridin-2-ylphenyl)pentyl] carbonate

C101H132N12O21P2 — CID 87388801

About bis[(2S,4S)-2-[(1S)-1-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-2-phenylethyl]-1-[ethoxy(hydroxy)phosphoryl]oxy-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-(4-pyridin-2-ylphenyl)pentyl] carbonate

bis[(2S,4S)-2-[(1S)-1-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-2-phenylethyl]-1-[ethoxy(hydroxy)phosphoryl]oxy-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-(4-pyridin-2-ylphenyl)pentyl] carbonate (PubChem CID 87388801) has the molecular formula C101H132N12O21P2 and a molecular weight of 1912.18 g/mol. Its IUPAC name is bis[(2S,4S)-2-[(1S)-1-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-2-phenylethyl]-1-[ethoxy(hydroxy)phosphoryl]oxy-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-(4-pyridin-2-ylphenyl)pentyl] carbonate.

Molecular Properties

• Compound Name: bis[(2S,4S)-2-[(1S)-1-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-2-phenylethyl]-1-[ethoxy(hydroxy)phosphoryl]oxy-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-(4-pyridin-2-ylphenyl)pentyl] carbonate
• PubChem CID: 87388801
• Molecular Formula: C101H132N12O21P2
• Molecular Weight: 1912.18 g/mol
• Exact Mass: 1910.91
• IUPAC Name: bis[(2S,4S)-2-[(1S)-1-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-2-phenylethyl]-1-[ethoxy(hydroxy)phosphoryl]oxy-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-(4-pyridin-2-ylphenyl)pentyl] carbonate
• SMILES: CCOP(=O)(O)OC(OC(=O)OC(OP(=O)(O)OCC)[C@@H](C[C@@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)[C@@H](C[C@@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C
• InChI: InChI=1S/C101H132N12O21P2/c1-17-129-135(123,124)133-91(77(63-75(104-87(114)83(98(3,4)5)108-93(118)127-15)59-69-45-49-73(50-46-69)79-43-31-33-53-102-79)81(61-67-35-23-19-24-36-67)106-89(116)85(100(9,10)11)112-57-55-110(95(112)120)65-71-39-27-21-28-40-71)131-97(122)132-92(134-136(125,126)130-18-2)78(64-76(105-88(115)84(99(6,7)8)109-94(119)128-16)60-70-47-51-74(52-48-70)80-44-32-34-54-103-80)82(62-68-37-25-20-26-38-68)107-90(117)86(101(12,13)14)113-58-56-111(96(113)121)66-72-41-29-22-30-42-72/h19-54,75-78,81-86,91-92H,17-18,55-66H2,1-16H3,(H,104,114)(H,105,115)(H,106,116)(H,107,117)(H,108,118)(H,109,119)(H,123,124)(H,125,126)/t75-,76-,77+,78+,81+,82+,83-,84-,85-,86-,91?,92?/m1/s1
• InChIKey: PLBYXWCXXWSKKX-YDFGRHKCSA-N
• XLogP: 15.39
• TPSA: 412.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1912.18
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 bis[(2S,4S)-2-[(1S)-1-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-2-phenylethyl]-1-[ethoxy(hydroxy)phosphoryl]oxy-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-(4-pyridin-2-ylphenyl)pentyl] carbonate?

The IUPAC name of bis[(2S,4S)-2-[(1S)-1-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-2-phenylethyl]-1-[ethoxy(hydroxy)phosphoryl]oxy-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-(4-pyridin-2-ylphenyl)pentyl] carbonate (CID 87388801) is bis[(2S,4S)-2-[(1S)-1-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-2-phenylethyl]-1-[ethoxy(hydroxy)phosphoryl]oxy-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-(4-pyridin-2-ylphenyl)pentyl] carbonate.

What is the SMILES notation for bis[(2S,4S)-2-[(1S)-1-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-2-phenylethyl]-1-[ethoxy(hydroxy)phosphoryl]oxy-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-(4-pyridin-2-ylphenyl)pentyl] carbonate?

The canonical SMILES for bis[(2S,4S)-2-[(1S)-1-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-2-phenylethyl]-1-[ethoxy(hydroxy)phosphoryl]oxy-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-(4-pyridin-2-ylphenyl)pentyl] carbonate is CCOP(=O)(O)OC(OC(=O)OC(OP(=O)(O)OCC)[C@@H](C[C@@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)[C@@H](C[C@@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C.

What is the InChIKey of bis[(2S,4S)-2-[(1S)-1-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-2-phenylethyl]-1-[ethoxy(hydroxy)phosphoryl]oxy-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-(4-pyridin-2-ylphenyl)pentyl] carbonate?

The InChIKey is PLBYXWCXXWSKKX-YDFGRHKCSA-N. The full InChI is InChI=1S/C101H132N12O21P2/c1-17-129-135(123,124)133-91(77(63-75(104-87(114)83(98(3,4)5)108-93(118)127-15)59-69-45-49-73(50-46-69)79-43-31-33-53-102-79)81(61-67-35-23-19-24-36-67)106-89(116)85(100(9,10)11)112-57-55-110(95(112)120)65-71-39-27-21-28-40-71)131-97(122)132-92(134-136(125,126)130-18-2)78(64-76(105-88(115)84(99(6,7)8)109-94(119)128-16)60-70-47-51-74(52-48-70)80-44-32-34-54-103-80)82(62-68-37-25-20-26-38-68)107-90(117)86(101(12,13)14)113-58-56-111(96(113)121)66-72-41-29-22-30-42-72/h19-54,75-78,81-86,91-92H,17-18,55-66H2,1-16H3,(H,104,114)(H,105,115)(H,106,116)(H,107,117)(H,108,118)(H,109,119)(H,123,124)(H,125,126)/t75-,76-,77+,78+,81+,82+,83-,84-,85-,86-,91?,92?/m1/s1.

What are the key properties of bis[(2S,4S)-2-[(1S)-1-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-2-phenylethyl]-1-[ethoxy(hydroxy)phosphoryl]oxy-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-(4-pyridin-2-ylphenyl)pentyl] carbonate?

bis[(2S,4S)-2-[(1S)-1-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-2-phenylethyl]-1-[ethoxy(hydroxy)phosphoryl]oxy-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-(4-pyridin-2-ylphenyl)pentyl] carbonate has a molecular weight of 1912.18 g/mol, XLogP of 15.39, 44 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2S,4S)-2-[(1S)-1-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-2-phenylethyl]-1-[ethoxy(hydroxy)phosphoryl]oxy-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-(4-pyridin-2-ylphenyl)pentyl] carbonate is sourced from PubChem (CID 87388801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).