tert-butyl N-[1-cyclohexyl-2-[2-[[4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C30H45N3O6S — CID 143357005

IUPACtert-butyl N-[1-cyclohexyl-2-[2-[[4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=S(=O)(CC(=O)C(C)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)c1ccc(C)cc1
InChIInChI=1S/C30H45N3O6S/c1-20-14-16-23(17-15-20)40(6,38)19-25(34)21(2)31-27(35)24-13-10-18-33(24)28(36)26(22-11-8-7-9-12-22)32-29(37)39-30(3,4)5/h14-17,21-22,24,26H,6-13,18-19H2,1-5H3,(H,31,35)(H,32,37)
InChIKeyIEQDVTAOWDEPJT-UHFFFAOYSA-N
MW575.77 g/mol
LogP3.61
Rot. Bonds9

About tert-butyl N-[1-cyclohexyl-2-[2-[[4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-cyclohexyl-2-[2-[[4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 143357005) has the molecular formula C30H45N3O6S and a molecular weight of 575.77 g/mol. Its IUPAC name is tert-butyl N-[1-cyclohexyl-2-[2-[[4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyclohexyl-2-[2-[[4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID143357005
Molecular FormulaC30H45N3O6S
Molecular Weight575.77 g/mol
Exact Mass575.30
IUPAC Nametert-butyl N-[1-cyclohexyl-2-[2-[[4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=S(=O)(CC(=O)C(C)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)c1ccc(C)cc1
InChIInChI=1S/C30H45N3O6S/c1-20-14-16-23(17-15-20)40(6,38)19-25(34)21(2)31-27(35)24-13-10-18-33(24)28(36)26(22-11-8-7-9-12-22)32-29(37)39-30(3,4)5/h14-17,21-22,24,26H,6-13,18-19H2,1-5H3,(H,31,35)(H,32,37)
InChIKeyIEQDVTAOWDEPJT-UHFFFAOYSA-N
XLogP3.61
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.77
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclohexyl-2-[2-[[4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyclohexyl-2-[2-[[4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 143357005) is tert-butyl N-[1-cyclohexyl-2-[2-[[4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyclohexyl-2-[2-[[4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyclohexyl-2-[2-[[4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is C=S(=O)(CC(=O)C(C)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[1-cyclohexyl-2-[2-[[4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is IEQDVTAOWDEPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O6S/c1-20-14-16-23(17-15-20)40(6,38)19-25(34)21(2)31-27(35)24-13-10-18-33(24)28(36)26(22-11-8-7-9-12-22)32-29(37)39-30(3,4)5/h14-17,21-22,24,26H,6-13,18-19H2,1-5H3,(H,31,35)(H,32,37).
What are the key properties of tert-butyl N-[1-cyclohexyl-2-[2-[[4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[1-cyclohexyl-2-[2-[[4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 575.77 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclohexyl-2-[2-[[4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 143357005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).