(2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-acetamido-5-phenyl-1,3-thiazol-4-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-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide

C110H148N20O14S4 — CID 161135008

IUPAC(2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-acetamido-5-phenyl-1,3-thiazol-4-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-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(NC(C)=O)sc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nnsc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nsnc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(NC(C)=O)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/2C29H39N5O4S.2C26H35N5O3S/c1-4-18(2)26(36)31-23(20-12-7-5-8-13-20)28(38)34-17-11-16-22(34)27(37)32-25-24(21-14-9-6-10-15-21)39-29(33-25)30-19(3)35;1-4-18(2)25(36)31-24(21-14-9-6-10-15-21)28(38)34-17-11-16-22(34)26(37)33-27-23(20-12-7-5-8-13-20)32-29(39-27)30-19(3)35;1-3-17(2)24(32)27-21(18-11-6-4-7-12-18)26(34)31-16-10-15-20(31)25(33)28-23-22(35-30-29-23)19-13-8-5-9-14-19;1-3-17(2)24(32)27-22(19-13-8-5-9-14-19)26(34)31-16-10-15-20(31)25(33)28-23-21(29-35-30-23)18-11-6-4-7-12-18/h6,9-10,14-15,18,20,22-23H,4-5,7-8,11-13,16-17H2,1-3H3,(H,31,36)(H,32,37)(H,30,33,35);5,7-8,12-13,18,21-22,24H,4,6,9-11,14-17H2,1-3H3,(H,31,36)(H,33,37)(H,30,32,35);5,8-9,13-14,17-18,20-21H,3-4,6-7,10-12,15-16H2,1-2H3,(H,27,32)(H,28,33);4,6-7,11-12,17,19-20,22H,3,5,8-10,13-16H2,1-2H3,(H,27,32)(H,28,30,33)/t18-,22+,23+;18-,22+,24+;17-,20+,21+;17-,20+,22+/m1111/s1
InChIKeyUMRHWOOBWCUBHG-ZSPSMDTISA-N
MW2102.79 g/mol
LogP18.11
Rot. Bonds34

About (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-acetamido-5-phenyl-1,3-thiazol-4-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-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide

(2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-acetamido-5-phenyl-1,3-thiazol-4-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-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide (PubChem CID 161135008) has the molecular formula C110H148N20O14S4 and a molecular weight of 2102.79 g/mol. Its IUPAC name is (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-acetamido-5-phenyl-1,3-thiazol-4-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-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-acetamido-5-phenyl-1,3-thiazol-4-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-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide
PubChem CID161135008
Molecular FormulaC110H148N20O14S4
Molecular Weight2102.79 g/mol
Exact Mass2101.04
IUPAC Name(2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-acetamido-5-phenyl-1,3-thiazol-4-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-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(NC(C)=O)sc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nnsc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nsnc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(NC(C)=O)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/2C29H39N5O4S.2C26H35N5O3S/c1-4-18(2)26(36)31-23(20-12-7-5-8-13-20)28(38)34-17-11-16-22(34)27(37)32-25-24(21-14-9-6-10-15-21)39-29(33-25)30-19(3)35;1-4-18(2)25(36)31-24(21-14-9-6-10-15-21)28(38)34-17-11-16-22(34)26(37)33-27-23(20-12-7-5-8-13-20)32-29(39-27)30-19(3)35;1-3-17(2)24(32)27-21(18-11-6-4-7-12-18)26(34)31-16-10-15-20(31)25(33)28-23-22(35-30-29-23)19-13-8-5-9-14-19;1-3-17(2)24(32)27-22(19-13-8-5-9-14-19)26(34)31-16-10-15-20(31)25(33)28-23-21(29-35-30-23)18-11-6-4-7-12-18/h6,9-10,14-15,18,20,22-23H,4-5,7-8,11-13,16-17H2,1-3H3,(H,31,36)(H,32,37)(H,30,33,35);5,7-8,12-13,18,21-22,24H,4,6,9-11,14-17H2,1-3H3,(H,31,36)(H,33,37)(H,30,32,35);5,8-9,13-14,17-18,20-21H,3-4,6-7,10-12,15-16H2,1-2H3,(H,27,32)(H,28,33);4,6-7,11-12,17,19-20,22H,3,5,8-10,13-16H2,1-2H3,(H,27,32)(H,28,30,33)/t18-,22+,23+;18-,22+,24+;17-,20+,21+;17-,20+,22+/m1111/s1
InChIKeyUMRHWOOBWCUBHG-ZSPSMDTISA-N
XLogP18.11
TPSA449.58 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002102.79
LogP ≤ 518.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Analyze (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-acetamido-5-phenyl-1,3-thiazol-4-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-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butyl]-4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carboxamide
CID 58208729
4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[6-[1-[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexyl]ethylamino]hexyl]piperidine-1-carboxamide
CID 88968094
4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide
CID 88968139
4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[6-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
CID 88968146
4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide
CID 88968219
4-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-[6-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
CID 117730218
4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[6-[[4-[2-[2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
CID 147748995
(2S)-N-(4-amino-5-phenyl-1,3-thiazol-2-yl)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide)
CID 157201852
(2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-[2-amino-4-(3-chlorophenyl)-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-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 157230495
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
(2S)-N-(2-amino-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-[2-(2,2-dimethylpropanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 157630314
(3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-5-phenyl-1,3-thiazol-4-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-[2-(2,2-dimethylpropanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 157673548

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-acetamido-5-phenyl-1,3-thiazol-4-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-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-acetamido-5-phenyl-1,3-thiazol-4-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-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide (CID 161135008) is (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-acetamido-5-phenyl-1,3-thiazol-4-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-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-acetamido-5-phenyl-1,3-thiazol-4-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-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-acetamido-5-phenyl-1,3-thiazol-4-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-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(NC(C)=O)sc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nnsc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nsnc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(NC(C)=O)nc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-acetamido-5-phenyl-1,3-thiazol-4-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-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is UMRHWOOBWCUBHG-ZSPSMDTISA-N. The full InChI is InChI=1S/2C29H39N5O4S.2C26H35N5O3S/c1-4-18(2)26(36)31-23(20-12-7-5-8-13-20)28(38)34-17-11-16-22(34)27(37)32-25-24(21-14-9-6-10-15-21)39-29(33-25)30-19(3)35;1-4-18(2)25(36)31-24(21-14-9-6-10-15-21)28(38)34-17-11-16-22(34)26(37)33-27-23(20-12-7-5-8-13-20)32-29(39-27)30-19(3)35;1-3-17(2)24(32)27-21(18-11-6-4-7-12-18)26(34)31-16-10-15-20(31)25(33)28-23-22(35-30-29-23)19-13-8-5-9-14-19;1-3-17(2)24(32)27-22(19-13-8-5-9-14-19)26(34)31-16-10-15-20(31)25(33)28-23-21(29-35-30-23)18-11-6-4-7-12-18/h6,9-10,14-15,18,20,22-23H,4-5,7-8,11-13,16-17H2,1-3H3,(H,31,36)(H,32,37)(H,30,33,35);5,7-8,12-13,18,21-22,24H,4,6,9-11,14-17H2,1-3H3,(H,31,36)(H,33,37)(H,30,32,35);5,8-9,13-14,17-18,20-21H,3-4,6-7,10-12,15-16H2,1-2H3,(H,27,32)(H,28,33);4,6-7,11-12,17,19-20,22H,3,5,8-10,13-16H2,1-2H3,(H,27,32)(H,28,30,33)/t18-,22+,23+;18-,22+,24+;17-,20+,21+;17-,20+,22+/m1111/s1.
What are the key properties of (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-acetamido-5-phenyl-1,3-thiazol-4-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-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide?
(2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-acetamido-5-phenyl-1,3-thiazol-4-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-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 2102.79 g/mol, XLogP of 18.11, 34 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-acetamido-5-phenyl-1,3-thiazol-4-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-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 161135008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).