2-[(3-ethyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;methyl 2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid)

C235H252N46O45S7 — CID 163741306

IUPAC2-[(3-ethyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;methyl 2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid)
SMILESCC1C(C(=O)NC(CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21.CC1C(C(=O)NC(CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21.CCC1C(C(=O)NC(CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)C3=Nc4ccccc4C3C)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)C3=Nc4ccccc4C3N)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)C3=Nc4ccccc4C3O)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)C3Nc4ccccc4C3=O)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3O)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3nc4ccccc4s3)C(=O)OC)C2)cc1
InChIInChI=1S/C29H33N3O4S2.2C28H31N3O4S2.C26H28N6O5.C25H27N7O5.3C25H26N6O6.C24H24N6O5S/c1-2-20-21-5-3-4-6-22(21)31-26(20)27(34)32-23(28(35)36)9-10-24(33)25-16-18-15-19(37-29(18)38-25)8-7-17-11-13-30-14-12-17;2*1-16-20-4-2-3-5-21(20)30-25(16)26(33)31-22(27(34)35)8-9-23(32)24-15-18-14-19(36-28(18)37-24)7-6-17-10-12-29-13-11-17;1-14-18-5-3-4-6-19(18)30-23(14)25(34)31-21(26(35)36-2)13-29-22(33)12-17-11-20(32-37-17)15-7-9-16(10-8-15)24(27)28;1-36-25(35)19(31-24(34)22-21(26)16-4-2-3-5-17(16)30-22)12-29-20(33)11-15-10-18(32-37-15)13-6-8-14(9-7-13)23(27)28;3*1-36-25(35)19(30-24(34)21-22(33)16-4-2-3-5-17(16)29-21)12-28-20(32)11-15-10-18(31-37-15)13-6-8-14(9-7-13)23(26)27;1-34-24(33)18(28-22(32)23-29-16-4-2-3-5-19(16)36-23)12-27-20(31)11-15-10-17(30-35-15)13-6-8-14(9-7-13)21(25)26/h3-6,15-17,20,23,30H,2,7-14H2,1H3,(H,32,34)(H,35,36);2*2-5,14-17,22,29H,6-13H2,1H3,(H,31,33)(H,34,35);3-10,14,17,21H,11-13H2,1-2H3,(H3,27,28)(H,29,33)(H,31,34);2-9,15,19,21H,10-12,26H2,1H3,(H3,27,28)(H,29,33)(H,31,34);2-9,15,19,29,33H,10-12H2,1H3,(H3,26,27)(H,28,32)(H,30,34);2-9,15,19,22,33H,10-12H2,1H3,(H3,26,27)(H,28,32)(H,30,34);2-9,15,19,21,29H,10-12H2,1H3,(H3,26,27)(H,28,32)(H,30,34);2-9,15,18H,10-12H2,1H3,(H3,25,26)(H,27,31)(H,28,32)
InChIKeyLHZIIISXHZDVKN-UHFFFAOYSA-N
MW4665.35 g/mol
LogP21.70
Rot. Bonds85

About 2-[(3-ethyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;methyl 2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid)

2-[(3-ethyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;methyl 2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid) (PubChem CID 163741306) has the molecular formula C235H252N46O45S7 and a molecular weight of 4665.35 g/mol. Its IUPAC name is 2-[(3-ethyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;methyl 2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid).

Molecular Properties

Compound Name2-[(3-ethyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;methyl 2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid)
PubChem CID163741306
Molecular FormulaC235H252N46O45S7
Molecular Weight4665.35 g/mol
Exact Mass4661.69
IUPAC Name2-[(3-ethyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;methyl 2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid)
SMILESCC1C(C(=O)NC(CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21.CC1C(C(=O)NC(CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21.CCC1C(C(=O)NC(CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)C3=Nc4ccccc4C3C)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)C3=Nc4ccccc4C3N)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)C3=Nc4ccccc4C3O)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)C3Nc4ccccc4C3=O)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3O)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3nc4ccccc4s3)C(=O)OC)C2)cc1
InChIInChI=1S/C29H33N3O4S2.2C28H31N3O4S2.C26H28N6O5.C25H27N7O5.3C25H26N6O6.C24H24N6O5S/c1-2-20-21-5-3-4-6-22(21)31-26(20)27(34)32-23(28(35)36)9-10-24(33)25-16-18-15-19(37-29(18)38-25)8-7-17-11-13-30-14-12-17;2*1-16-20-4-2-3-5-21(20)30-25(16)26(33)31-22(27(34)35)8-9-23(32)24-15-18-14-19(36-28(18)37-24)7-6-17-10-12-29-13-11-17;1-14-18-5-3-4-6-19(18)30-23(14)25(34)31-21(26(35)36-2)13-29-22(33)12-17-11-20(32-37-17)15-7-9-16(10-8-15)24(27)28;1-36-25(35)19(31-24(34)22-21(26)16-4-2-3-5-17(16)30-22)12-29-20(33)11-15-10-18(32-37-15)13-6-8-14(9-7-13)23(27)28;3*1-36-25(35)19(30-24(34)21-22(33)16-4-2-3-5-17(16)29-21)12-28-20(32)11-15-10-18(31-37-15)13-6-8-14(9-7-13)23(26)27;1-34-24(33)18(28-22(32)23-29-16-4-2-3-5-19(16)36-23)12-27-20(31)11-15-10-17(30-35-15)13-6-8-14(9-7-13)21(25)26/h3-6,15-17,20,23,30H,2,7-14H2,1H3,(H,32,34)(H,35,36);2*2-5,14-17,22,29H,6-13H2,1H3,(H,31,33)(H,34,35);3-10,14,17,21H,11-13H2,1-2H3,(H3,27,28)(H,29,33)(H,31,34);2-9,15,19,21H,10-12,26H2,1H3,(H3,27,28)(H,29,33)(H,31,34);2-9,15,19,29,33H,10-12H2,1H3,(H3,26,27)(H,28,32)(H,30,34);2-9,15,19,22,33H,10-12H2,1H3,(H3,26,27)(H,28,32)(H,30,34);2-9,15,19,21,29H,10-12H2,1H3,(H3,26,27)(H,28,32)(H,30,34);2-9,15,18H,10-12H2,1H3,(H3,25,26)(H,27,31)(H,28,32)
InChIKeyLHZIIISXHZDVKN-UHFFFAOYSA-N
XLogP21.70
TPSA1420.68 Ų
H-Bond Donors38
H-Bond Acceptors73
Rotatable Bonds85
Heavy Atoms333
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004665.35
LogP ≤ 521.70
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1073

Analyze 2-[(3-ethyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;methyl 2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;methyl 2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid)?
The IUPAC name of 2-[(3-ethyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;methyl 2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid) (CID 163741306) is 2-[(3-ethyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;methyl 2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid).
What is the SMILES notation for 2-[(3-ethyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;methyl 2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid)?
The canonical SMILES for 2-[(3-ethyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;methyl 2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid) is CC1C(C(=O)NC(CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21.CC1C(C(=O)NC(CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21.CCC1C(C(=O)NC(CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)C3=Nc4ccccc4C3C)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)C3=Nc4ccccc4C3N)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)C3=Nc4ccccc4C3O)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)C3Nc4ccccc4C3=O)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3O)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3nc4ccccc4s3)C(=O)OC)C2)cc1.
What is the InChIKey of 2-[(3-ethyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;methyl 2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid)?
The InChIKey is LHZIIISXHZDVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S2.2C28H31N3O4S2.C26H28N6O5.C25H27N7O5.3C25H26N6O6.C24H24N6O5S/c1-2-20-21-5-3-4-6-22(21)31-26(20)27(34)32-23(28(35)36)9-10-24(33)25-16-18-15-19(37-29(18)38-25)8-7-17-11-13-30-14-12-17;2*1-16-20-4-2-3-5-21(20)30-25(16)26(33)31-22(27(34)35)8-9-23(32)24-15-18-14-19(36-28(18)37-24)7-6-17-10-12-29-13-11-17;1-14-18-5-3-4-6-19(18)30-23(14)25(34)31-21(26(35)36-2)13-29-22(33)12-17-11-20(32-37-17)15-7-9-16(10-8-15)24(27)28;1-36-25(35)19(31-24(34)22-21(26)16-4-2-3-5-17(16)30-22)12-29-20(33)11-15-10-18(32-37-15)13-6-8-14(9-7-13)23(27)28;3*1-36-25(35)19(30-24(34)21-22(33)16-4-2-3-5-17(16)29-21)12-28-20(32)11-15-10-18(31-37-15)13-6-8-14(9-7-13)23(26)27;1-34-24(33)18(28-22(32)23-29-16-4-2-3-5-19(16)36-23)12-27-20(31)11-15-10-17(30-35-15)13-6-8-14(9-7-13)21(25)26/h3-6,15-17,20,23,30H,2,7-14H2,1H3,(H,32,34)(H,35,36);2*2-5,14-17,22,29H,6-13H2,1H3,(H,31,33)(H,34,35);3-10,14,17,21H,11-13H2,1-2H3,(H3,27,28)(H,29,33)(H,31,34);2-9,15,19,21H,10-12,26H2,1H3,(H3,27,28)(H,29,33)(H,31,34);2-9,15,19,29,33H,10-12H2,1H3,(H3,26,27)(H,28,32)(H,30,34);2-9,15,19,22,33H,10-12H2,1H3,(H3,26,27)(H,28,32)(H,30,34);2-9,15,19,21,29H,10-12H2,1H3,(H3,26,27)(H,28,32)(H,30,34);2-9,15,18H,10-12H2,1H3,(H3,25,26)(H,27,31)(H,28,32).
What are the key properties of 2-[(3-ethyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;methyl 2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid)?
2-[(3-ethyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;methyl 2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid) has a molecular weight of 4665.35 g/mol, XLogP of 21.70, 85 rotatable bonds, 38 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;methyl 2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid) is sourced from PubChem (CID 163741306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).