methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate

C25H33N5O4S — CID 68767196

IUPACmethyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2nc(-c3ccccn3)cs2)C1=O
InChIInChI=1S/C25H33N5O4S/c1-25(2,3)29-15-8-9-20(16(13-15)24(33)34-4)30-12-10-18(23(30)32)27-21(31)22-28-19(14-35-22)17-7-5-6-11-26-17/h5-7,11,14-16,18,20,29H,8-10,12-13H2,1-4H3,(H,27,31)/t15-,16-,18+,20+/m1/s1
InChIKeyIVTMCTSEQSTBOW-HBXLWWENSA-N
MW499.64 g/mol
LogP2.63
Rot. Bonds6

About methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate

methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 68767196) has the molecular formula C25H33N5O4S and a molecular weight of 499.64 g/mol. Its IUPAC name is methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
PubChem CID68767196
Molecular FormulaC25H33N5O4S
Molecular Weight499.64 g/mol
Exact Mass499.23
IUPAC Namemethyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2nc(-c3ccccn3)cs2)C1=O
InChIInChI=1S/C25H33N5O4S/c1-25(2,3)29-15-8-9-20(16(13-15)24(33)34-4)30-12-10-18(23(30)32)27-21(31)22-28-19(14-35-22)17-7-5-6-11-26-17/h5-7,11,14-16,18,20,29H,8-10,12-13H2,1-4H3,(H,27,31)/t15-,16-,18+,20+/m1/s1
InChIKeyIVTMCTSEQSTBOW-HBXLWWENSA-N
XLogP2.63
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate
CID 68765967
methyl 5-(tert-butylamino)-2-[(3S)-3-[(3-tert-butylbenzoyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68766929
methyl 5-(tert-butylamino)-2-[(3S)-3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68770747
methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68767588
methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68767221
N-cyclohexyl-4-pyridin-2-yl-1,3-thiazole-2-carboxamide
CID 83407453
methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68767859
N-cyclopropyl-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 110647283
2-methyl-1-(4-pyridin-2-yl-1,3-thiazol-2-yl)propan-1-one
CID 58782152
methyl (2R)-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxylate
CID 71861442
N-cyclopropyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazole-2-carboxamide
CID 53158464
methyl 2-pyridin-2-ylcyclopropane-1-carboxylate
CID 91647742

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate (CID 68767196) is methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2nc(-c3ccccn3)cs2)C1=O.
What is the InChIKey of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is IVTMCTSEQSTBOW-HBXLWWENSA-N. The full InChI is InChI=1S/C25H33N5O4S/c1-25(2,3)29-15-8-9-20(16(13-15)24(33)34-4)30-12-10-18(23(30)32)27-21(31)22-28-19(14-35-22)17-7-5-6-11-26-17/h5-7,11,14-16,18,20,29H,8-10,12-13H2,1-4H3,(H,27,31)/t15-,16-,18+,20+/m1/s1.
What are the key properties of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?
methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 499.64 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 68767196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).