prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate

C32H45N3O6Si — CID 166498211

IUPACprop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate
SMILESC=CCOC(=O)Nc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(OC)cc1C(=O)N1C=C(c2ccc(C)nc2)C[C@H]1CO
InChIInChI=1S/C32H45N3O6Si/c1-10-13-40-32(38)34-28-16-30(41-42(20(2)3,21(4)5)22(6)7)29(39-9)15-27(28)31(37)35-18-25(14-26(35)19-36)24-12-11-23(8)33-17-24/h10-12,15-18,20-22,26,36H,1,13-14,19H2,2-9H3,(H,34,38)/t26-/m0/s1
InChIKeyQJNZDWVMRGTYEJ-SANMLTNESA-N
MW595.81 g/mol
LogP6.94
Rot. Bonds12

About prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate

prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate (PubChem CID 166498211) has the molecular formula C32H45N3O6Si and a molecular weight of 595.81 g/mol. Its IUPAC name is prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate
PubChem CID166498211
Molecular FormulaC32H45N3O6Si
Molecular Weight595.81 g/mol
Exact Mass595.31
IUPAC Nameprop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate
SMILESC=CCOC(=O)Nc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(OC)cc1C(=O)N1C=C(c2ccc(C)nc2)C[C@H]1CO
InChIInChI=1S/C32H45N3O6Si/c1-10-13-40-32(38)34-28-16-30(41-42(20(2)3,21(4)5)22(6)7)29(39-9)15-27(28)31(37)35-18-25(14-26(35)19-36)24-12-11-23(8)33-17-24/h10-12,15-18,20-22,26,36H,1,13-14,19H2,2-9H3,(H,34,38)/t26-/m0/s1
InChIKeyQJNZDWVMRGTYEJ-SANMLTNESA-N
XLogP6.94
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate (CID 166498211) is prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate is C=CCOC(=O)Nc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(OC)cc1C(=O)N1C=C(c2ccc(C)nc2)C[C@H]1CO.
What is the InChIKey of prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate?
The InChIKey is QJNZDWVMRGTYEJ-SANMLTNESA-N. The full InChI is InChI=1S/C32H45N3O6Si/c1-10-13-40-32(38)34-28-16-30(41-42(20(2)3,21(4)5)22(6)7)29(39-9)15-27(28)31(37)35-18-25(14-26(35)19-36)24-12-11-23(8)33-17-24/h10-12,15-18,20-22,26,36H,1,13-14,19H2,2-9H3,(H,34,38)/t26-/m0/s1.
What are the key properties of prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate?
prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate has a molecular weight of 595.81 g/mol, XLogP of 6.94, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate is sourced from PubChem (CID 166498211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).