N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-5-oxooxolane-2-carboxamide

C31H39N5O6S — CID 76802689

IUPACN-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-5-oxooxolane-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2cccc(NC(=O)C3CCC(=O)O3)c2)cs1)C1CCCCC1
InChIInChI=1S/C31H39N5O6S/c1-18(32-2)28(39)35-26(19-8-4-3-5-9-19)31(41)36-15-7-12-23(36)30-34-22(17-43-30)27(38)20-10-6-11-21(16-20)33-29(40)24-13-14-25(37)42-24/h6,10-11,16-19,23-24,26,32H,3-5,7-9,12-15H2,1-2H3,(H,33,40)(H,35,39)
InChIKeySZAZFZJPFJXHLZ-UHFFFAOYSA-N
MW609.75 g/mol
LogP3.35
Rot. Bonds10

About N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-5-oxooxolane-2-carboxamide

N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-5-oxooxolane-2-carboxamide (PubChem CID 76802689) has the molecular formula C31H39N5O6S and a molecular weight of 609.75 g/mol. Its IUPAC name is N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-5-oxooxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-5-oxooxolane-2-carboxamide
PubChem CID76802689
Molecular FormulaC31H39N5O6S
Molecular Weight609.75 g/mol
Exact Mass609.26
IUPAC NameN-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-5-oxooxolane-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2cccc(NC(=O)C3CCC(=O)O3)c2)cs1)C1CCCCC1
InChIInChI=1S/C31H39N5O6S/c1-18(32-2)28(39)35-26(19-8-4-3-5-9-19)31(41)36-15-7-12-23(36)30-34-22(17-43-30)27(38)20-10-6-11-21(16-20)33-29(40)24-13-14-25(37)42-24/h6,10-11,16-19,23-24,26,32H,3-5,7-9,12-15H2,1-2H3,(H,33,40)(H,35,39)
InChIKeySZAZFZJPFJXHLZ-UHFFFAOYSA-N
XLogP3.35
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.75
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-5-oxooxolane-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 N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-5-oxooxolane-2-carboxamide?
The IUPAC name of N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-5-oxooxolane-2-carboxamide (CID 76802689) is N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-5-oxooxolane-2-carboxamide.
What is the SMILES notation for N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-5-oxooxolane-2-carboxamide?
The canonical SMILES for N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-5-oxooxolane-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2cccc(NC(=O)C3CCC(=O)O3)c2)cs1)C1CCCCC1.
What is the InChIKey of N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-5-oxooxolane-2-carboxamide?
The InChIKey is SZAZFZJPFJXHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O6S/c1-18(32-2)28(39)35-26(19-8-4-3-5-9-19)31(41)36-15-7-12-23(36)30-34-22(17-43-30)27(38)20-10-6-11-21(16-20)33-29(40)24-13-14-25(37)42-24/h6,10-11,16-19,23-24,26,32H,3-5,7-9,12-15H2,1-2H3,(H,33,40)(H,35,39).
What are the key properties of N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-5-oxooxolane-2-carboxamide?
N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-5-oxooxolane-2-carboxamide has a molecular weight of 609.75 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-5-oxooxolane-2-carboxamide is sourced from PubChem (CID 76802689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).