[(2S)-2-[[6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenylethoxy]methyl 2,2-dimethylpropanoate

C30H45N5O5S — CID 130390965

IUPAC[(2S)-2-[[6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenylethoxy]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC[C@@H](NC(=O)N1Cc2c(NC(=O)C3(S(C)(C)C)CCC3)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C30H45N5O5S/c1-28(2,3)26(37)40-19-39-18-22(20-13-10-9-11-14-20)31-27(38)35-17-21-23(29(35,4)5)33-34-24(21)32-25(36)30(15-12-16-30)41(6,7)8/h9-11,13-14,22H,12,15-19H2,1-8H3,(H,31,38)(H2,32,33,34,36)/t22-/m1/s1
InChIKeyZBUSZRAAVURULP-JOCHJYFZSA-N
MW587.79 g/mol
LogP5.03
Rot. Bonds9

About [(2S)-2-[[6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenylethoxy]methyl 2,2-dimethylpropanoate

[(2S)-2-[[6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenylethoxy]methyl 2,2-dimethylpropanoate (PubChem CID 130390965) has the molecular formula C30H45N5O5S and a molecular weight of 587.79 g/mol. Its IUPAC name is [(2S)-2-[[6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenylethoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[[6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenylethoxy]methyl 2,2-dimethylpropanoate
PubChem CID130390965
Molecular FormulaC30H45N5O5S
Molecular Weight587.79 g/mol
Exact Mass587.31
IUPAC Name[(2S)-2-[[6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenylethoxy]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC[C@@H](NC(=O)N1Cc2c(NC(=O)C3(S(C)(C)C)CCC3)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C30H45N5O5S/c1-28(2,3)26(37)40-19-39-18-22(20-13-10-9-11-14-20)31-27(38)35-17-21-23(29(35,4)5)33-34-24(21)32-25(36)30(15-12-16-30)41(6,7)8/h9-11,13-14,22H,12,15-19H2,1-8H3,(H,31,38)(H2,32,33,34,36)/t22-/m1/s1
InChIKeyZBUSZRAAVURULP-JOCHJYFZSA-N
XLogP5.03
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.79
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S)-2-[[6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenylethoxy]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenylethoxy]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-[[6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenylethoxy]methyl 2,2-dimethylpropanoate (CID 130390965) is [(2S)-2-[[6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenylethoxy]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-[[6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenylethoxy]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-[[6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenylethoxy]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOC[C@@H](NC(=O)N1Cc2c(NC(=O)C3(S(C)(C)C)CCC3)n[nH]c2C1(C)C)c1ccccc1.
What is the InChIKey of [(2S)-2-[[6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenylethoxy]methyl 2,2-dimethylpropanoate?
The InChIKey is ZBUSZRAAVURULP-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H45N5O5S/c1-28(2,3)26(37)40-19-39-18-22(20-13-10-9-11-14-20)31-27(38)35-17-21-23(29(35,4)5)33-34-24(21)32-25(36)30(15-12-16-30)41(6,7)8/h9-11,13-14,22H,12,15-19H2,1-8H3,(H,31,38)(H2,32,33,34,36)/t22-/m1/s1.
What are the key properties of [(2S)-2-[[6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenylethoxy]methyl 2,2-dimethylpropanoate?
[(2S)-2-[[6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenylethoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 587.79 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenylethoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 130390965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).