(2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C130H167N19O12S5 — CID 159159529

IUPAC(2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(CCCC(C)c1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2cccnc2)nc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccncc2)nc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(SC(C)(C)C)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C35H45N5O3S.2C32H39N5O3S.C31H44N4O3S2/c1-24(26-16-6-3-7-17-26)14-12-15-25(2)32(41)36-31(28-20-10-5-11-21-28)35(43)40-23-13-22-29(40)33(42)37-34-30(38-39-44-34)27-18-8-4-9-19-27;1-3-21(2)28(38)34-27(23-14-8-5-9-15-23)32(40)37-19-11-17-25(37)29(39)36-31-26(22-12-6-4-7-13-22)35-30(41-31)24-16-10-18-33-20-24;1-3-21(2)28(38)34-27(23-13-8-5-9-14-23)32(40)37-20-10-15-25(37)29(39)36-31-26(22-11-6-4-7-12-22)35-30(41-31)24-16-18-33-19-17-24;1-6-20(2)26(36)32-25(22-16-11-8-12-17-22)29(38)35-19-13-18-23(35)27(37)34-28-24(21-14-9-7-10-15-21)33-30(39-28)40-31(3,4)5/h3-4,6-9,16-19,24-25,28-29,31H,5,10-15,20-23H2,1-2H3,(H,36,41)(H,37,42);4,6-7,10,12-13,16,18,20-21,23,25,27H,3,5,8-9,11,14-15,17,19H2,1-2H3,(H,34,38)(H,36,39);4,6-7,11-12,16-19,21,23,25,27H,3,5,8-10,13-15,20H2,1-2H3,(H,34,38)(H,36,39);7,9-10,14-15,20,22-23,25H,6,8,11-13,16-19H2,1-5H3,(H,32,36)(H,34,37)/t24?,25?,29-,31-;2*21-,25+,27+;20-,23+,25+/m0111/s1
InChIKeyKKHXBSKTPZPKKP-XXCZDMSISA-N
MW2348.22 g/mol
LogP25.38
Rot. Bonds39

About (2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 159159529) has the molecular formula C130H167N19O12S5 and a molecular weight of 2348.22 g/mol. Its IUPAC name is (2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID159159529
Molecular FormulaC130H167N19O12S5
Molecular Weight2348.22 g/mol
Exact Mass2346.16
IUPAC Name(2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(CCCC(C)c1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2cccnc2)nc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccncc2)nc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(SC(C)(C)C)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C35H45N5O3S.2C32H39N5O3S.C31H44N4O3S2/c1-24(26-16-6-3-7-17-26)14-12-15-25(2)32(41)36-31(28-20-10-5-11-21-28)35(43)40-23-13-22-29(40)33(42)37-34-30(38-39-44-34)27-18-8-4-9-19-27;1-3-21(2)28(38)34-27(23-14-8-5-9-15-23)32(40)37-19-11-17-25(37)29(39)36-31-26(22-12-6-4-7-13-22)35-30(41-31)24-16-10-18-33-20-24;1-3-21(2)28(38)34-27(23-13-8-5-9-14-23)32(40)37-20-10-15-25(37)29(39)36-31-26(22-11-6-4-7-12-22)35-30(41-31)24-16-18-33-19-17-24;1-6-20(2)26(36)32-25(22-16-11-8-12-17-22)29(38)35-19-13-18-23(35)27(37)34-28-24(21-14-9-7-10-15-21)33-30(39-28)40-31(3,4)5/h3-4,6-9,16-19,24-25,28-29,31H,5,10-15,20-23H2,1-2H3,(H,36,41)(H,37,42);4,6-7,10,12-13,16,18,20-21,23,25,27H,3,5,8-9,11,14-15,17,19H2,1-2H3,(H,34,38)(H,36,39);4,6-7,11-12,16-19,21,23,25,27H,3,5,8-10,13-15,20H2,1-2H3,(H,34,38)(H,36,39);7,9-10,14-15,20,22-23,25H,6,8,11-13,16-19H2,1-5H3,(H,32,36)(H,34,37)/t24?,25?,29-,31-;2*21-,25+,27+;20-,23+,25+/m0111/s1
InChIKeyKKHXBSKTPZPKKP-XXCZDMSISA-N
XLogP25.38
TPSA404.27 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds39
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002348.22
LogP ≤ 525.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze (2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(3-pyrrol-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyrrol-1-ylpropanamide
CID 155521161
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-pyrrol-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyrrol-1-ylpropanamide
CID 155552458
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-2-carboxamide
CID 53245816
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-2-carboxamide
CID 53247638
(2S)-1-[(2S)-2-cyclohexyl-2-[2-(pyridin-4-ylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2S)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 158442322
[1-Benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone
CID 172536209
(2R)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-(1,1-dioxothian-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(1-methylsulfonylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide
CID 157061769
(2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-(4-hydroxycyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 157169975
CID 157211228
CID 157211228
(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-(1-oxo-1-silylidenethian-4-yl)-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-thiophen-3-ylethyl]butanamide
CID 157275950
(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 157277761
bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 157368164

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 159159529) is (2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CC(CCCC(C)c1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2cccnc2)nc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccncc2)nc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(SC(C)(C)C)nc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is KKHXBSKTPZPKKP-XXCZDMSISA-N. The full InChI is InChI=1S/C35H45N5O3S.2C32H39N5O3S.C31H44N4O3S2/c1-24(26-16-6-3-7-17-26)14-12-15-25(2)32(41)36-31(28-20-10-5-11-21-28)35(43)40-23-13-22-29(40)33(42)37-34-30(38-39-44-34)27-18-8-4-9-19-27;1-3-21(2)28(38)34-27(23-14-8-5-9-15-23)32(40)37-19-11-17-25(37)29(39)36-31-26(22-12-6-4-7-13-22)35-30(41-31)24-16-10-18-33-20-24;1-3-21(2)28(38)34-27(23-13-8-5-9-14-23)32(40)37-20-10-15-25(37)29(39)36-31-26(22-11-6-4-7-12-22)35-30(41-31)24-16-18-33-19-17-24;1-6-20(2)26(36)32-25(22-16-11-8-12-17-22)29(38)35-19-13-18-23(35)27(37)34-28-24(21-14-9-7-10-15-21)33-30(39-28)40-31(3,4)5/h3-4,6-9,16-19,24-25,28-29,31H,5,10-15,20-23H2,1-2H3,(H,36,41)(H,37,42);4,6-7,10,12-13,16,18,20-21,23,25,27H,3,5,8-9,11,14-15,17,19H2,1-2H3,(H,34,38)(H,36,39);4,6-7,11-12,16-19,21,23,25,27H,3,5,8-10,13-15,20H2,1-2H3,(H,34,38)(H,36,39);7,9-10,14-15,20,22-23,25H,6,8,11-13,16-19H2,1-5H3,(H,32,36)(H,34,37)/t24?,25?,29-,31-;2*21-,25+,27+;20-,23+,25+/m0111/s1.
What are the key properties of (2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 2348.22 g/mol, XLogP of 25.38, 39 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(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;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 159159529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).