methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C28H35N3O3Si — CID 161298419

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 161298419) has the molecular formula C28H35N3O3Si and a molecular weight of 489.69 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 161298419
• Molecular Formula: C28H35N3O3Si
• Molecular Weight: 489.69 g/mol
• Exact Mass: 489.24
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(C#CC#C[Si](C)(C)C)cc2)C1)C(C)C
• InChI: InChI=1S/C28H35N3O3Si/c1-20(2)26(30-28(33)34-3)27(32)31-16-9-11-25(31)24-18-23(19-29-24)22-14-12-21(13-15-22)10-7-8-17-35(4,5)6/h12-15,19-20,25-26H,9,11,16,18H2,1-6H3,(H,30,33)/t25-,26-/m0/s1
• InChIKey: UESVUDGTMMHSRX-UIOOFZCWSA-N
• XLogP: 4.48
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.69
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 161298419) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(C#CC#C[Si](C)(C)C)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is UESVUDGTMMHSRX-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H35N3O3Si/c1-20(2)26(30-28(33)34-3)27(32)31-16-9-11-25(31)24-18-23(19-29-24)22-14-12-21(13-15-22)10-7-8-17-35(4,5)6/h12-15,19-20,25-26H,9,11,16,18H2,1-6H3,(H,30,33)/t25-,26-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 489.69 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 161298419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).