tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]pyrrolidine-1-carboxylate

C30H44N4O5S — CID 86764037

IUPACtert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]pyrrolidine-1-carboxylate
SMILESCCN(c1sc(C2CCN(C(=O)OC(C)(C)C)C2)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C30H44N4O5S/c1-8-34(22-10-13-38-14-11-22)28-20(4)24(27(36)31-16-23-18(2)15-19(3)32-26(23)35)25(40-28)21-9-12-33(17-21)29(37)39-30(5,6)7/h15,21-22H,8-14,16-17H2,1-7H3,(H,31,36)(H,32,35)
InChIKeyAHMAQXSPEKRSCD-UHFFFAOYSA-N
MW572.77 g/mol
LogP5.02
Rot. Bonds7

About tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]pyrrolidine-1-carboxylate (PubChem CID 86764037) has the molecular formula C30H44N4O5S and a molecular weight of 572.77 g/mol. Its IUPAC name is tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]pyrrolidine-1-carboxylate
PubChem CID86764037
Molecular FormulaC30H44N4O5S
Molecular Weight572.77 g/mol
Exact Mass572.30
IUPAC Nametert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]pyrrolidine-1-carboxylate
SMILESCCN(c1sc(C2CCN(C(=O)OC(C)(C)C)C2)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C30H44N4O5S/c1-8-34(22-10-13-38-14-11-22)28-20(4)24(27(36)31-16-23-18(2)15-19(3)32-26(23)35)25(40-28)21-9-12-33(17-21)29(37)39-30(5,6)7/h15,21-22H,8-14,16-17H2,1-7H3,(H,31,36)(H,32,35)
InChIKeyAHMAQXSPEKRSCD-UHFFFAOYSA-N
XLogP5.02
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]pyrrolidine-1-carboxylate (CID 86764037) is tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]pyrrolidine-1-carboxylate is CCN(c1sc(C2CCN(C(=O)OC(C)(C)C)C2)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is AHMAQXSPEKRSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O5S/c1-8-34(22-10-13-38-14-11-22)28-20(4)24(27(36)31-16-23-18(2)15-19(3)32-26(23)35)25(40-28)21-9-12-33(17-21)29(37)39-30(5,6)7/h15,21-22H,8-14,16-17H2,1-7H3,(H,31,36)(H,32,35).
What are the key properties of tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 572.77 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86764037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).