prop-2-enyl (3S)-3-[[(2S)-4-[6-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]-3-pyridinyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate

C45H66N4O10Si — CID 157228843

About prop-2-enyl (3S)-3-[[(2S)-4-[6-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]-3-pyridinyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate

prop-2-enyl (3S)-3-[[(2S)-4-[6-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]-3-pyridinyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate (PubChem CID 157228843) has the molecular formula C45H66N4O10Si and a molecular weight of 851.13 g/mol. Its IUPAC name is prop-2-enyl (3S)-3-[[(2S)-4-[6-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]-3-pyridinyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: prop-2-enyl (3S)-3-[[(2S)-4-[6-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]-3-pyridinyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
• PubChem CID: 157228843
• Molecular Formula: C45H66N4O10Si
• Molecular Weight: 851.13 g/mol
• Exact Mass: 850.45
• IUPAC Name: prop-2-enyl (3S)-3-[[(2S)-4-[6-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]-3-pyridinyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
• SMILES: C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(O[Si](C(C)C)(C(C)C)C(C)C)c(OC)cc2C(=O)N2CC3(CC3)C[C@H]2CO)nc1)C(C)C
• InChI: InChI=1S/C45H66N4O10Si/c1-12-17-57-41(52)20-35(27(2)3)42(53)47-31(10)38(51)18-32-13-14-33(46-23-32)25-58-44(55)48-37-21-40(59-60(28(4)5,29(6)7)30(8)9)39(56-11)19-36(37)43(54)49-26-45(15-16-45)22-34(49)24-50/h12-14,19,21,23,27-31,34-35,50H,1,15-18,20,22,24-26H2,2-11H3,(H,47,53)(H,48,55)/t31-,34-,35-/m0/s1
• InChIKey: WNLJUXOIRUPGHH-NNUTVPELSA-N
• XLogP: 7.39
• TPSA: 182.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.13
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S)-3-[[(2S)-4-[6-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]-3-pyridinyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?

The IUPAC name of prop-2-enyl (3S)-3-[[(2S)-4-[6-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]-3-pyridinyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate (CID 157228843) is prop-2-enyl (3S)-3-[[(2S)-4-[6-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]-3-pyridinyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate.

What is the SMILES notation for prop-2-enyl (3S)-3-[[(2S)-4-[6-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]-3-pyridinyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?

The canonical SMILES for prop-2-enyl (3S)-3-[[(2S)-4-[6-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]-3-pyridinyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate is C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(O[Si](C(C)C)(C(C)C)C(C)C)c(OC)cc2C(=O)N2CC3(CC3)C[C@H]2CO)nc1)C(C)C.

What is the InChIKey of prop-2-enyl (3S)-3-[[(2S)-4-[6-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]-3-pyridinyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?

The InChIKey is WNLJUXOIRUPGHH-NNUTVPELSA-N. The full InChI is InChI=1S/C45H66N4O10Si/c1-12-17-57-41(52)20-35(27(2)3)42(53)47-31(10)38(51)18-32-13-14-33(46-23-32)25-58-44(55)48-37-21-40(59-60(28(4)5,29(6)7)30(8)9)39(56-11)19-36(37)43(54)49-26-45(15-16-45)22-34(49)24-50/h12-14,19,21,23,27-31,34-35,50H,1,15-18,20,22,24-26H2,2-11H3,(H,47,53)(H,48,55)/t31-,34-,35-/m0/s1.

What are the key properties of prop-2-enyl (3S)-3-[[(2S)-4-[6-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]-3-pyridinyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?

prop-2-enyl (3S)-3-[[(2S)-4-[6-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]-3-pyridinyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate has a molecular weight of 851.13 g/mol, XLogP of 7.39, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (3S)-3-[[(2S)-4-[6-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]-3-pyridinyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 157228843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).