N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-tri(propan-2-yl)silyloxyphenyl]-1H-pyrrole-2-carboxamide

C28H46N2O6Si — CID 66681095

About N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-tri(propan-2-yl)silyloxyphenyl]-1H-pyrrole-2-carboxamide

N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-tri(propan-2-yl)silyloxyphenyl]-1H-pyrrole-2-carboxamide (PubChem CID 66681095) has the molecular formula C28H46N2O6Si and a molecular weight of 534.77 g/mol. Its IUPAC name is N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-tri(propan-2-yl)silyloxyphenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-tri(propan-2-yl)silyloxyphenyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 66681095
• Molecular Formula: C28H46N2O6Si
• Molecular Weight: 534.77 g/mol
• Exact Mass: 534.31
• IUPAC Name: N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-tri(propan-2-yl)silyloxyphenyl]-1H-pyrrole-2-carboxamide
• SMILES: COC[C@H](C)Oc1cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(-c2ccc(C(=O)N[C@H](CO)[C@@H](C)O)[nH]2)c1
• InChI: InChI=1S/C28H46N2O6Si/c1-17(2)37(18(3)4,19(5)6)36-24-13-22(12-23(14-24)35-20(7)16-34-9)25-10-11-26(29-25)28(33)30-27(15-31)21(8)32/h10-14,17-21,27,29,31-32H,15-16H2,1-9H3,(H,30,33)/t20-,21+,27+/m0/s1
• InChIKey: NUAGRWXDOTWCOK-FYQCMVGJSA-N
• XLogP: 5.12
• TPSA: 113.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.77
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-tri(propan-2-yl)silyloxyphenyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-tri(propan-2-yl)silyloxyphenyl]-1H-pyrrole-2-carboxamide (CID 66681095) is N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-tri(propan-2-yl)silyloxyphenyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-tri(propan-2-yl)silyloxyphenyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-tri(propan-2-yl)silyloxyphenyl]-1H-pyrrole-2-carboxamide is COC[C@H](C)Oc1cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(-c2ccc(C(=O)N[C@H](CO)[C@@H](C)O)[nH]2)c1.

What is the InChIKey of N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-tri(propan-2-yl)silyloxyphenyl]-1H-pyrrole-2-carboxamide?

The InChIKey is NUAGRWXDOTWCOK-FYQCMVGJSA-N. The full InChI is InChI=1S/C28H46N2O6Si/c1-17(2)37(18(3)4,19(5)6)36-24-13-22(12-23(14-24)35-20(7)16-34-9)25-10-11-26(29-25)28(33)30-27(15-31)21(8)32/h10-14,17-21,27,29,31-32H,15-16H2,1-9H3,(H,30,33)/t20-,21+,27+/m0/s1.

What are the key properties of N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-tri(propan-2-yl)silyloxyphenyl]-1H-pyrrole-2-carboxamide?

N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-tri(propan-2-yl)silyloxyphenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 534.77 g/mol, XLogP of 5.12, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-tri(propan-2-yl)silyloxyphenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 66681095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).