benzyl (2S)-6-[[1-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C34H45N7O11 — CID 46226878

About benzyl (2S)-6-[[1-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

benzyl (2S)-6-[[1-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 46226878) has the molecular formula C34H45N7O11 and a molecular weight of 727.77 g/mol. Its IUPAC name is benzyl (2S)-6-[[1-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: benzyl (2S)-6-[[1-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 46226878
• Molecular Formula: C34H45N7O11
• Molecular Weight: 727.77 g/mol
• Exact Mass: 727.32
• IUPAC Name: benzyl (2S)-6-[[1-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1Cn1cc(COC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)nn1
• InChI: InChI=1S/C34H45N7O11/c1-21-16-41(31(45)37-29(21)43)28-15-26(50-22(2)42)27(51-28)18-40-17-24(38-39-40)20-49-32(46)35-14-10-9-13-25(36-33(47)52-34(3,4)5)30(44)48-19-23-11-7-6-8-12-23/h6-8,11-12,16-17,25-28H,9-10,13-15,18-20H2,1-5H3,(H,35,46)(H,36,47)(H,37,43,45)/t25-,26-,27+,28+/m0/s1
• InChIKey: CMXGBKGKUWGOOD-YVHASNINSA-N
• XLogP: 2.39
• TPSA: 224.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.77
LogP ≤ 5	2.39
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'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-[[1-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of benzyl (2S)-6-[[1-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 46226878) is benzyl (2S)-6-[[1-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for benzyl (2S)-6-[[1-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for benzyl (2S)-6-[[1-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1Cn1cc(COC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)nn1.

What is the InChIKey of benzyl (2S)-6-[[1-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is CMXGBKGKUWGOOD-YVHASNINSA-N. The full InChI is InChI=1S/C34H45N7O11/c1-21-16-41(31(45)37-29(21)43)28-15-26(50-22(2)42)27(51-28)18-40-17-24(38-39-40)20-49-32(46)35-14-10-9-13-25(36-33(47)52-34(3,4)5)30(44)48-19-23-11-7-6-8-12-23/h6-8,11-12,16-17,25-28H,9-10,13-15,18-20H2,1-5H3,(H,35,46)(H,36,47)(H,37,43,45)/t25-,26-,27+,28+/m0/s1.

What are the key properties of benzyl (2S)-6-[[1-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

benzyl (2S)-6-[[1-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 727.77 g/mol, XLogP of 2.39, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-6-[[1-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 46226878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).