2,2-dimethylpropyl [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] carbonate

C31H46N4O5Si — CID 147707650

IUPAC2,2-dimethylpropyl [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] carbonate
SMILESCC(C)(C)COC(=O)OC[C@@H](NC(=O)N1CC2=C(CN=C2NC(=O)C2([Si](C)(C)C)CCC2)C1(C)C)c1ccccc1
InChIInChI=1S/C31H46N4O5Si/c1-29(2,3)20-40-28(38)39-19-24(21-13-10-9-11-14-21)33-27(37)35-18-22-23(30(35,4)5)17-32-25(22)34-26(36)31(15-12-16-31)41(6,7)8/h9-11,13-14,24H,12,15-20H2,1-8H3,(H,33,37)(H,32,34,36)/t24-/m1/s1
InChIKeyGUCDESHZPPDKPR-XMMPIXPASA-N
MW582.82 g/mol
LogP5.82
Rot. Bonds7

About 2,2-dimethylpropyl [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] carbonate

2,2-dimethylpropyl [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] carbonate (PubChem CID 147707650) has the molecular formula C31H46N4O5Si and a molecular weight of 582.82 g/mol. Its IUPAC name is 2,2-dimethylpropyl [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] carbonate.

Molecular Properties

Compound Name2,2-dimethylpropyl [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] carbonate
PubChem CID147707650
Molecular FormulaC31H46N4O5Si
Molecular Weight582.82 g/mol
Exact Mass582.32
IUPAC Name2,2-dimethylpropyl [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] carbonate
SMILESCC(C)(C)COC(=O)OC[C@@H](NC(=O)N1CC2=C(CN=C2NC(=O)C2([Si](C)(C)C)CCC2)C1(C)C)c1ccccc1
InChIInChI=1S/C31H46N4O5Si/c1-29(2,3)20-40-28(38)39-19-24(21-13-10-9-11-14-21)33-27(37)35-18-22-23(30(35,4)5)17-32-25(22)34-26(36)31(15-12-16-31)41(6,7)8/h9-11,13-14,24H,12,15-20H2,1-8H3,(H,33,37)(H,32,34,36)/t24-/m1/s1
InChIKeyGUCDESHZPPDKPR-XMMPIXPASA-N
XLogP5.82
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.82
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] carbonate?
The IUPAC name of 2,2-dimethylpropyl [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] carbonate (CID 147707650) is 2,2-dimethylpropyl [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] carbonate.
What is the SMILES notation for 2,2-dimethylpropyl [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] carbonate?
The canonical SMILES for 2,2-dimethylpropyl [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] carbonate is CC(C)(C)COC(=O)OC[C@@H](NC(=O)N1CC2=C(CN=C2NC(=O)C2([Si](C)(C)C)CCC2)C1(C)C)c1ccccc1.
What is the InChIKey of 2,2-dimethylpropyl [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] carbonate?
The InChIKey is GUCDESHZPPDKPR-XMMPIXPASA-N. The full InChI is InChI=1S/C31H46N4O5Si/c1-29(2,3)20-40-28(38)39-19-24(21-13-10-9-11-14-21)33-27(37)35-18-22-23(30(35,4)5)17-32-25(22)34-26(36)31(15-12-16-31)41(6,7)8/h9-11,13-14,24H,12,15-20H2,1-8H3,(H,33,37)(H,32,34,36)/t24-/m1/s1.
What are the key properties of 2,2-dimethylpropyl [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] carbonate?
2,2-dimethylpropyl [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] carbonate has a molecular weight of 582.82 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] carbonate is sourced from PubChem (CID 147707650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).