[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate

C53H61N5O11 — CID 90838992

About [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate

[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 90838992) has the molecular formula C53H61N5O11 and a molecular weight of 944.09 g/mol. Its IUPAC name is [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate
• PubChem CID: 90838992
• Molecular Formula: C53H61N5O11
• Molecular Weight: 944.09 g/mol
• Exact Mass: 943.44
• IUPAC Name: [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate
• SMILES: CNC(=O)CCC(=O)O[C@@H]1C[C@H](n2cc(C=CC(=O)NCCNC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C53H61N5O11/c1-34(2)30-36-12-14-37(15-13-36)35(3)50(62)56-29-28-55-47(60)25-16-38-32-58(52(64)57-51(38)63)48-31-44(69-49(61)27-26-46(59)54-4)45(68-48)33-67-53(39-10-8-7-9-11-39,40-17-21-42(65-5)22-18-40)41-19-23-43(66-6)24-20-41/h7-25,32,34-35,44-45,48H,26-31,33H2,1-6H3,(H,54,59)(H,55,60)(H,56,62)(H,57,63,64)/t35-,44+,45+,48+/m0/s1
• InChIKey: NFHKCFKJNSCSJR-DXBDESMASA-N
• XLogP: 5.54
• TPSA: 205.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.09
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate?

The IUPAC name of [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate (CID 90838992) is [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate.

What is the SMILES notation for [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate?

The canonical SMILES for [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate is CNC(=O)CCC(=O)O[C@@H]1C[C@H](n2cc(C=CC(=O)NCCNC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

What is the InChIKey of [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate?

The InChIKey is NFHKCFKJNSCSJR-DXBDESMASA-N. The full InChI is InChI=1S/C53H61N5O11/c1-34(2)30-36-12-14-37(15-13-36)35(3)50(62)56-29-28-55-47(60)25-16-38-32-58(52(64)57-51(38)63)48-31-44(69-49(61)27-26-46(59)54-4)45(68-48)33-67-53(39-10-8-7-9-11-39,40-17-21-42(65-5)22-18-40)41-19-23-43(66-6)24-20-41/h7-25,32,34-35,44-45,48H,26-31,33H2,1-6H3,(H,54,59)(H,55,60)(H,56,62)(H,57,63,64)/t35-,44+,45+,48+/m0/s1.

What are the key properties of [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate?

[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 944.09 g/mol, XLogP of 5.54, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 90838992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).