[(2R,3S,5S)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-5-[2-[[4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]ethyl]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C60H69N5O11 — CID 156564586

About [(2R,3S,5S)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-5-[2-[[4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]ethyl]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5S)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-5-[2-[[4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]ethyl]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 156564586) has the molecular formula C60H69N5O11 and a molecular weight of 1036.24 g/mol. Its IUPAC name is [(2R,3S,5S)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-5-[2-[[4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]ethyl]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3S,5S)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-5-[2-[[4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]ethyl]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• PubChem CID: 156564586
• Molecular Formula: C60H69N5O11
• Molecular Weight: 1036.24 g/mol
• Exact Mass: 1035.50
• IUPAC Name: [(2R,3S,5S)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-5-[2-[[4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]ethyl]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• SMILES: COc1ccc(C(Nc2nc(=O)n([C@@H]3C[C@H](OC(=O)c4ccc(C)cc4)[C@@H](COC(=O)c4ccc(C)cc4)O3)cc2CCNCCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C60H69N5O11/c1-39-20-24-41(25-21-39)53(66)72-38-50-49(74-54(67)42-26-22-40(2)23-27-42)36-51(73-50)65-37-43(32-34-61-35-33-48(55(68)75-58(3,4)5)62-57(70)76-59(6,7)8)52(63-56(65)69)64-60(44-16-12-10-13-17-44,45-18-14-11-15-19-45)46-28-30-47(71-9)31-29-46/h10-31,37,48-51,61H,32-36,38H2,1-9H3,(H,62,70)(H,63,64,69)/t48?,49-,50+,51-/m0/s1
• InChIKey: LKUBDNCVVOGJFV-UUHXJIMJSA-N
• XLogP: 9.40
• TPSA: 194.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.24
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-5-[2-[[4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]ethyl]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The IUPAC name of [(2R,3S,5S)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-5-[2-[[4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]ethyl]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 156564586) is [(2R,3S,5S)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-5-[2-[[4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]ethyl]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

What is the SMILES notation for [(2R,3S,5S)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-5-[2-[[4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]ethyl]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The canonical SMILES for [(2R,3S,5S)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-5-[2-[[4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]ethyl]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is COc1ccc(C(Nc2nc(=O)n([C@@H]3C[C@H](OC(=O)c4ccc(C)cc4)[C@@H](COC(=O)c4ccc(C)cc4)O3)cc2CCNCCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [(2R,3S,5S)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-5-[2-[[4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]ethyl]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The InChIKey is LKUBDNCVVOGJFV-UUHXJIMJSA-N. The full InChI is InChI=1S/C60H69N5O11/c1-39-20-24-41(25-21-39)53(66)72-38-50-49(74-54(67)42-26-22-40(2)23-27-42)36-51(73-50)65-37-43(32-34-61-35-33-48(55(68)75-58(3,4)5)62-57(70)76-59(6,7)8)52(63-56(65)69)64-60(44-16-12-10-13-17-44,45-18-14-11-15-19-45)46-28-30-47(71-9)31-29-46/h10-31,37,48-51,61H,32-36,38H2,1-9H3,(H,62,70)(H,63,64,69)/t48?,49-,50+,51-/m0/s1.

What are the key properties of [(2R,3S,5S)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-5-[2-[[4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]ethyl]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

[(2R,3S,5S)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-5-[2-[[4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]ethyl]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 1036.24 g/mol, XLogP of 9.40, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-5-[2-[[4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]ethyl]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 156564586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).