(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hexahydrochloride

C122H191Cl6N25O19S — CID 160669954

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hexahydrochloride
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCCc1c[nH]c2ccccc12.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1ccco1.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1.Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)cc1.Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)c1.Cc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C23H33N5O3.3C21H32N4O3.C18H28N4O4.C18H28N4O3S.6ClH/c1-14(2)20(27-21(29)15(3)24)23(31)28-12-6-9-19(28)22(30)25-11-10-16-13-26-18-8-5-4-7-17(16)18;1-13(2)18(24-19(26)15(4)22)21(28)25-10-6-9-17(25)20(27)23-12-16-8-5-7-14(3)11-16;1-13(2)18(24-19(26)15(4)22)21(28)25-11-5-6-17(25)20(27)23-12-16-9-7-14(3)8-10-16;1-13(2)18(24-19(26)15(4)22)21(28)25-11-7-10-17(25)20(27)23-12-16-9-6-5-8-14(16)3;2*1-11(2)15(21-16(23)12(3)19)18(25)22-8-4-7-14(22)17(24)20-10-13-6-5-9-26-13;;;;;;/h4-5,7-8,13-15,19-20,26H,6,9-12,24H2,1-3H3,(H,25,30)(H,27,29);5,7-8,11,13,15,17-18H,6,9-10,12,22H2,1-4H3,(H,23,27)(H,24,26);7-10,13,15,17-18H,5-6,11-12,22H2,1-4H3,(H,23,27)(H,24,26);5-6,8-9,13,15,17-18H,7,10-12,22H2,1-4H3,(H,23,27)(H,24,26);2*5-6,9,11-12,14-15H,4,7-8,10,19H2,1-3H3,(H,20,24)(H,21,23);6*1H/t15-,19-,20-;3*15-,17-,18-;2*12-,14-,15-;;;;;;/m000000....../s1
InChIKeyAKJVYZMFEAVQTH-UFOVKNLWSA-N
MW2556.81 g/mol
LogP8.33
Rot. Bonds43

About (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hexahydrochloride

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hexahydrochloride (PubChem CID 160669954) has the molecular formula C122H191Cl6N25O19S and a molecular weight of 2556.81 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hexahydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hexahydrochloride
PubChem CID160669954
Molecular FormulaC122H191Cl6N25O19S
Molecular Weight2556.81 g/mol
Exact Mass2552.26
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hexahydrochloride
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCCc1c[nH]c2ccccc12.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1ccco1.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1.Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)cc1.Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)c1.Cc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C23H33N5O3.3C21H32N4O3.C18H28N4O4.C18H28N4O3S.6ClH/c1-14(2)20(27-21(29)15(3)24)23(31)28-12-6-9-19(28)22(30)25-11-10-16-13-26-18-8-5-4-7-17(16)18;1-13(2)18(24-19(26)15(4)22)21(28)25-10-6-9-17(25)20(27)23-12-16-8-5-7-14(3)11-16;1-13(2)18(24-19(26)15(4)22)21(28)25-11-5-6-17(25)20(27)23-12-16-9-7-14(3)8-10-16;1-13(2)18(24-19(26)15(4)22)21(28)25-11-7-10-17(25)20(27)23-12-16-9-6-5-8-14(16)3;2*1-11(2)15(21-16(23)12(3)19)18(25)22-8-4-7-14(22)17(24)20-10-13-6-5-9-26-13;;;;;;/h4-5,7-8,13-15,19-20,26H,6,9-12,24H2,1-3H3,(H,25,30)(H,27,29);5,7-8,11,13,15,17-18H,6,9-10,12,22H2,1-4H3,(H,23,27)(H,24,26);7-10,13,15,17-18H,5-6,11-12,22H2,1-4H3,(H,23,27)(H,24,26);5-6,8-9,13,15,17-18H,7,10-12,22H2,1-4H3,(H,23,27)(H,24,26);2*5-6,9,11-12,14-15H,4,7-8,10,19H2,1-3H3,(H,20,24)(H,21,23);6*1H/t15-,19-,20-;3*15-,17-,18-;2*12-,14-,15-;;;;;;/m000000....../s1
InChIKeyAKJVYZMFEAVQTH-UFOVKNLWSA-N
XLogP8.33
TPSA656.11 Ų
H-Bond Donors19
H-Bond Acceptors26
Rotatable Bonds43
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002556.81
LogP ≤ 58.33
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1026

Analyze (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hexahydrochloride with MolForge

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Related Compounds

4-chloro-5-methyl-N-(1-pyridin-3-ylethyl)-1H-indole-2-carboxamide;N-[(1,5-dimethylpyrrol-2-yl)methyl]-4,6-dimethyl-1H-indole-2-carboxamide;N-[1-(3-fluorophenyl)ethyl]-5-methyl-1H-indole-2-carboxamide;5-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-1H-indole-2-carboxamide;4-methyl-1-(5-methyl-1H-indol-2-yl)-3-thiophen-2-ylpentan-1-one;N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole-2-carboxamide
CID 159169057
N-(furan-2-ylmethyl)-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 4882423
1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohex-3-en-1-amine
CID 123653830
2-[6-(furan-2-yl)-2-pyridin-2-yl-3-(1H-pyrrol-2-yl)-1-thiophen-2-yl-2H-pyrazin-5-yl]-1H-indole
CID 141180704
N-(anthracen-9-ylmethyl)-2-fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,2-diphenylethyl)-2-fluoro-N-(2-phenoxyphenyl)acetamide;2-fluoro-N-(furan-2-ylmethyl)-N-(2-phenoxyphenyl)acetamide;2-fluoro-N-(2-phenoxyphenyl)-N-(1H-pyrrol-2-ylmethyl)acetamide;2-fluoro-N-(2-phenoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 157066359
23-(Furan-2-ylmethyl)-17,20-dioxa-14,23,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione;23-(naphthalen-1-ylmethyl)-17,20-dioxa-14,23,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione;23-(pyridin-4-ylmethyl)-17,20-dioxa-14,23,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione;23-(thiophen-2-ylmethyl)-17,20-dioxa-14,23,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione
CID 157253860
N-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboxamide;N-[3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-3-carboxamide
CID 157281476
2-[4-[[5-[[3-(Aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 158125111
17,26-Dimethyl-20,23-dioxa-4,14,17,26,29-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8,10,12,30,32,34-nonaene-3,5-dione;17,20-dimethyl-4,14,17,20,23-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8,10,12,24,26,28-nonaene-3,5-dione;23-(furan-2-ylmethyl)-17,20-dioxa-4,14,23,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione;23-(thiophen-2-ylmethyl)-17,20-dioxa-4,14,23,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione
CID 158241653
2-benzylsulfinyl-N-methylethanamine;2-benzylsulfonyl-N-methylethanamine;1-cyclohexyl-N-methylmethanamine;N,2-dimethylpropan-1-amine;ethane;1-(furan-2-yl)-N-methylmethanamine;3-(methylaminomethyl)-1,3-dihydroindol-2-one;3-(methylamino)-N-phenylpropanamide;1-(methylamino)-3-phenylpropan-2-one;N-methylaniline;N-methylbutan-1-amine;N-methylcyclohexanamine;N-methyl-3-(methylamino)propanamide;bis(N-methyl-1-(4-methylphenyl)methanamine);N-methyl-1-(3-methylthiophen-2-yl)methanamine;N-methyl-1-(5-methylthiophen-2-yl)methanamine;N-methyl-1-phenylmethanamine;1-N-methylprop-2-ene-1,2-diamine;N-methyl-1-pyridin-2-ylmethanamine;N-methyl-1-(3H-pyrrol-2-yl)methanamine;N-methyl-2-(1,3-thiazol-2-yl)ethanamine;N-methyl-1-(1,3-thiazol-2-yl)methanamine;N-methyl-2-thiophen-2-ylethanamine;N-methyl-1-thiophen-2-ylmethanamine
CID 158868413
benzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate
CID 159154565
N'-[3-[4-(methylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[3-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]thiophene-2-carboximidamide
CID 159385358

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hexahydrochloride?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hexahydrochloride (CID 160669954) is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hexahydrochloride.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hexahydrochloride?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hexahydrochloride is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCCc1c[nH]c2ccccc12.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1ccco1.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1.Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)cc1.Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)c1.Cc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C.Cl.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hexahydrochloride?
The InChIKey is AKJVYZMFEAVQTH-UFOVKNLWSA-N. The full InChI is InChI=1S/C23H33N5O3.3C21H32N4O3.C18H28N4O4.C18H28N4O3S.6ClH/c1-14(2)20(27-21(29)15(3)24)23(31)28-12-6-9-19(28)22(30)25-11-10-16-13-26-18-8-5-4-7-17(16)18;1-13(2)18(24-19(26)15(4)22)21(28)25-10-6-9-17(25)20(27)23-12-16-8-5-7-14(3)11-16;1-13(2)18(24-19(26)15(4)22)21(28)25-11-5-6-17(25)20(27)23-12-16-9-7-14(3)8-10-16;1-13(2)18(24-19(26)15(4)22)21(28)25-11-7-10-17(25)20(27)23-12-16-9-6-5-8-14(16)3;2*1-11(2)15(21-16(23)12(3)19)18(25)22-8-4-7-14(22)17(24)20-10-13-6-5-9-26-13;;;;;;/h4-5,7-8,13-15,19-20,26H,6,9-12,24H2,1-3H3,(H,25,30)(H,27,29);5,7-8,11,13,15,17-18H,6,9-10,12,22H2,1-4H3,(H,23,27)(H,24,26);7-10,13,15,17-18H,5-6,11-12,22H2,1-4H3,(H,23,27)(H,24,26);5-6,8-9,13,15,17-18H,7,10-12,22H2,1-4H3,(H,23,27)(H,24,26);2*5-6,9,11-12,14-15H,4,7-8,10,19H2,1-3H3,(H,20,24)(H,21,23);6*1H/t15-,19-,20-;3*15-,17-,18-;2*12-,14-,15-;;;;;;/m000000....../s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hexahydrochloride?
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hexahydrochloride has a molecular weight of 2556.81 g/mol, XLogP of 8.33, 43 rotatable bonds, 19 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hexahydrochloride is sourced from PubChem (CID 160669954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).