tert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C31H44N6O5S — CID 59527629

IUPACtert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1sc(N)nc1-c1ccccc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H44N6O5S/c1-19(36(5)30(41)42-31(2,3)4)25(38)33-24(21-15-10-7-11-16-21)28(40)37-18-12-17-22(37)26(39)35-27-23(34-29(32)43-27)20-13-8-6-9-14-20/h6,8-9,13-14,19,21-22,24H,7,10-12,15-18H2,1-5H3,(H2,32,34)(H,33,38)(H,35,39)/t19-,22-,24?/m0/s1
InChIKeyOHOGEUJPLZRVGT-XUPADYDASA-N
MW612.80 g/mol
LogP4.64
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 59527629) has the molecular formula C31H44N6O5S and a molecular weight of 612.80 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID59527629
Molecular FormulaC31H44N6O5S
Molecular Weight612.80 g/mol
Exact Mass612.31
IUPAC Nametert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1sc(N)nc1-c1ccccc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H44N6O5S/c1-19(36(5)30(41)42-31(2,3)4)25(38)33-24(21-15-10-7-11-16-21)28(40)37-18-12-17-22(37)26(39)35-27-23(34-29(32)43-27)20-13-8-6-9-14-20/h6,8-9,13-14,19,21-22,24H,7,10-12,15-18H2,1-5H3,(H2,32,34)(H,33,38)(H,35,39)/t19-,22-,24?/m0/s1
InChIKeyOHOGEUJPLZRVGT-XUPADYDASA-N
XLogP4.64
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.80
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid
CID 175149121
benzyl N-[2-[2-[2-[2-[2-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 169008023
(2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 58911778
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 158161871
ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 58911747
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 161340240
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911897
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911772
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 159159531
tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]amino]propan-2-yl]carbamate
CID 88967991
(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911845
(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 126658135

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 59527629) is tert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1sc(N)nc1-c1ccccc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is OHOGEUJPLZRVGT-XUPADYDASA-N. The full InChI is InChI=1S/C31H44N6O5S/c1-19(36(5)30(41)42-31(2,3)4)25(38)33-24(21-15-10-7-11-16-21)28(40)37-18-12-17-22(37)26(39)35-27-23(34-29(32)43-27)20-13-8-6-9-14-20/h6,8-9,13-14,19,21-22,24H,7,10-12,15-18H2,1-5H3,(H2,32,34)(H,33,38)(H,35,39)/t19-,22-,24?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 612.80 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 59527629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).