5-tert-butyl-N-[3-[(3-nitroso-3-oxopropyl)amino]-3-oxo-2-[[4-[5-(4-spiro[2.5]octan-6-ylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]propyl]thiophene-2-carboxamide

C40H49N5O4S — CID 145005893

IUPAC5-tert-butyl-N-[3-[(3-nitroso-3-oxopropyl)amino]-3-oxo-2-[[4-[5-(4-spiro[2.5]octan-6-ylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]propyl]thiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NCC(Cc2ccc(-c3ncc(C4=CCC(C5CCC6(CC5)CC6)CC4)cn3)cc2)C(=O)NCCC(=O)N=O)s1
InChIInChI=1S/C40H49N5O4S/c1-39(2,3)34-13-12-33(50-34)38(48)44-23-31(37(47)41-21-16-35(46)45-49)22-26-4-6-30(7-5-26)36-42-24-32(25-43-36)28-10-8-27(9-11-28)29-14-17-40(18-15-29)19-20-40/h4-7,10,12-13,24-25,27,29,31H,8-9,11,14-23H2,1-3H3,(H,41,47)(H,44,48)
InChIKeyOGAPJVFVMZORMM-UHFFFAOYSA-N
MW695.93 g/mol
LogP8.04
Rot. Bonds12

About 5-tert-butyl-N-[3-[(3-nitroso-3-oxopropyl)amino]-3-oxo-2-[[4-[5-(4-spiro[2.5]octan-6-ylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]propyl]thiophene-2-carboxamide

5-tert-butyl-N-[3-[(3-nitroso-3-oxopropyl)amino]-3-oxo-2-[[4-[5-(4-spiro[2.5]octan-6-ylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]propyl]thiophene-2-carboxamide (PubChem CID 145005893) has the molecular formula C40H49N5O4S and a molecular weight of 695.93 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[(3-nitroso-3-oxopropyl)amino]-3-oxo-2-[[4-[5-(4-spiro[2.5]octan-6-ylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[3-[(3-nitroso-3-oxopropyl)amino]-3-oxo-2-[[4-[5-(4-spiro[2.5]octan-6-ylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]propyl]thiophene-2-carboxamide
PubChem CID145005893
Molecular FormulaC40H49N5O4S
Molecular Weight695.93 g/mol
Exact Mass695.35
IUPAC Name5-tert-butyl-N-[3-[(3-nitroso-3-oxopropyl)amino]-3-oxo-2-[[4-[5-(4-spiro[2.5]octan-6-ylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]propyl]thiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NCC(Cc2ccc(-c3ncc(C4=CCC(C5CCC6(CC5)CC6)CC4)cn3)cc2)C(=O)NCCC(=O)N=O)s1
InChIInChI=1S/C40H49N5O4S/c1-39(2,3)34-13-12-33(50-34)38(48)44-23-31(37(47)41-21-16-35(46)45-49)22-26-4-6-30(7-5-26)36-42-24-32(25-43-36)28-10-8-27(9-11-28)29-14-17-40(18-15-29)19-20-40/h4-7,10,12-13,24-25,27,29,31H,8-9,11,14-23H2,1-3H3,(H,41,47)(H,44,48)
InChIKeyOGAPJVFVMZORMM-UHFFFAOYSA-N
XLogP8.04
TPSA130.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.93
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-tert-butyl-N-[3-[(3-nitroso-3-oxopropyl)amino]-3-oxo-2-[[4-[5-(4-spiro[2.5]octan-6-ylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]propyl]thiophene-2-carboxamide 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 5-tert-butyl-N-[3-[(3-nitroso-3-oxopropyl)amino]-3-oxo-2-[[4-[5-(4-spiro[2.5]octan-6-ylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]propyl]thiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[3-[(3-nitroso-3-oxopropyl)amino]-3-oxo-2-[[4-[5-(4-spiro[2.5]octan-6-ylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]propyl]thiophene-2-carboxamide (CID 145005893) is 5-tert-butyl-N-[3-[(3-nitroso-3-oxopropyl)amino]-3-oxo-2-[[4-[5-(4-spiro[2.5]octan-6-ylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]propyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[3-[(3-nitroso-3-oxopropyl)amino]-3-oxo-2-[[4-[5-(4-spiro[2.5]octan-6-ylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]propyl]thiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[3-[(3-nitroso-3-oxopropyl)amino]-3-oxo-2-[[4-[5-(4-spiro[2.5]octan-6-ylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]propyl]thiophene-2-carboxamide is CC(C)(C)c1ccc(C(=O)NCC(Cc2ccc(-c3ncc(C4=CCC(C5CCC6(CC5)CC6)CC4)cn3)cc2)C(=O)NCCC(=O)N=O)s1.
What is the InChIKey of 5-tert-butyl-N-[3-[(3-nitroso-3-oxopropyl)amino]-3-oxo-2-[[4-[5-(4-spiro[2.5]octan-6-ylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]propyl]thiophene-2-carboxamide?
The InChIKey is OGAPJVFVMZORMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O4S/c1-39(2,3)34-13-12-33(50-34)38(48)44-23-31(37(47)41-21-16-35(46)45-49)22-26-4-6-30(7-5-26)36-42-24-32(25-43-36)28-10-8-27(9-11-28)29-14-17-40(18-15-29)19-20-40/h4-7,10,12-13,24-25,27,29,31H,8-9,11,14-23H2,1-3H3,(H,41,47)(H,44,48).
What are the key properties of 5-tert-butyl-N-[3-[(3-nitroso-3-oxopropyl)amino]-3-oxo-2-[[4-[5-(4-spiro[2.5]octan-6-ylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]propyl]thiophene-2-carboxamide?
5-tert-butyl-N-[3-[(3-nitroso-3-oxopropyl)amino]-3-oxo-2-[[4-[5-(4-spiro[2.5]octan-6-ylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]propyl]thiophene-2-carboxamide has a molecular weight of 695.93 g/mol, XLogP of 8.04, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[3-[(3-nitroso-3-oxopropyl)amino]-3-oxo-2-[[4-[5-(4-spiro[2.5]octan-6-ylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]methyl]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 145005893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).