(2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;4-O-butyl 1-O-methyl 2-[(R)-(1,3-benzothiazole-2-carbonylamino)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-hydroxy-3H-indole-2-carbonyl)amino]methyl]butanedioate;(2S)-2-[(3-fluoro-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid

C115H126BrFN18O23S5 — CID 163937935

About (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;4-O-butyl 1-O-methyl 2-[(R)-(1,3-benzothiazole-2-carbonylamino)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-hydroxy-3H-indole-2-carbonyl)amino]methyl]butanedioate;(2S)-2-[(3-fluoro-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid

(2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;4-O-butyl 1-O-methyl 2-[(R)-(1,3-benzothiazole-2-carbonylamino)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-hydroxy-3H-indole-2-carbonyl)amino]methyl]butanedioate;(2S)-2-[(3-fluoro-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid (PubChem CID 163937935) has the molecular formula C115H126BrFN18O23S5 and a molecular weight of 2387.61 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;4-O-butyl 1-O-methyl 2-[(R)-(1,3-benzothiazole-2-carbonylamino)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-hydroxy-3H-indole-2-carbonyl)amino]methyl]butanedioate;(2S)-2-[(3-fluoro-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 Name: (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;4-O-butyl 1-O-methyl 2-[(R)-(1,3-benzothiazole-2-carbonylamino)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-hydroxy-3H-indole-2-carbonyl)amino]methyl]butanedioate;(2S)-2-[(3-fluoro-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid
• PubChem CID: 163937935
• Molecular Formula: C115H126BrFN18O23S5
• Molecular Weight: 2387.61 g/mol
• Exact Mass: 2384.70
• IUPAC Name: (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;4-O-butyl 1-O-methyl 2-[(R)-(1,3-benzothiazole-2-carbonylamino)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-hydroxy-3H-indole-2-carbonyl)amino]methyl]butanedioate;(2S)-2-[(3-fluoro-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid
• SMILES: O=C(N[C@@H](CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O)C1=Nc2ccccc2C1Br.O=C(N[C@@H](CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O)C1=Nc2ccccc2C1F.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)C3=Nc4ccccc4C3O)C(CC(=O)OCCCC)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3nc4ccccc4s3)C(CC(=O)OCCCC)C(=O)OC)C2)cc1
• InChI: InChI=1S/C31H36N6O8.C30H34N6O7S.C27H28BrN3O4S2.C27H28FN3O4S2/c1-3-4-13-44-25(39)16-21(31(42)43-2)29(36-30(41)26-27(40)20-7-5-6-8-22(20)34-26)35-24(38)15-19-14-23(37-45-19)17-9-11-18(12-10-17)28(32)33;1-3-4-13-42-25(38)16-20(30(40)41-2)27(35-28(39)29-33-21-7-5-6-8-23(21)44-29)34-24(37)15-19-14-22(36-43-19)17-9-11-18(12-10-17)26(31)32;2*28-23-18-3-1-2-4-19(18)30-24(23)25(33)31-20(26(34)35)7-8-21(32)22-14-16-13-17(36-27(16)37-22)6-5-15-9-11-29-12-10-15/h5-12,19,21,27,29,40H,3-4,13-16H2,1-2H3,(H3,32,33)(H,35,38)(H,36,41);5-12,19-20,27H,3-4,13-16H2,1-2H3,(H3,31,32)(H,34,37)(H,35,39);2*1-4,13-15,20,23,29H,5-12H2,(H,31,33)(H,34,35)/t19?,21?,27?,29-;19?,20?,27-;2*20-,23?/m1100/s1
• InChIKey: ROKVKINQSYWXEU-UFOPHENVSA-N
• XLogP: 15.49
• TPSA: 625.72 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 36
• Rotatable Bonds: 48
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2387.61
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;4-O-butyl 1-O-methyl 2-[(R)-(1,3-benzothiazole-2-carbonylamino)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-hydroxy-3H-indole-2-carbonyl)amino]methyl]butanedioate;(2S)-2-[(3-fluoro-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 (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;4-O-butyl 1-O-methyl 2-[(R)-(1,3-benzothiazole-2-carbonylamino)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-hydroxy-3H-indole-2-carbonyl)amino]methyl]butanedioate;(2S)-2-[(3-fluoro-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid (CID 163937935) is (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;4-O-butyl 1-O-methyl 2-[(R)-(1,3-benzothiazole-2-carbonylamino)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-hydroxy-3H-indole-2-carbonyl)amino]methyl]butanedioate;(2S)-2-[(3-fluoro-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 (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;4-O-butyl 1-O-methyl 2-[(R)-(1,3-benzothiazole-2-carbonylamino)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-hydroxy-3H-indole-2-carbonyl)amino]methyl]butanedioate;(2S)-2-[(3-fluoro-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 (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;4-O-butyl 1-O-methyl 2-[(R)-(1,3-benzothiazole-2-carbonylamino)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-hydroxy-3H-indole-2-carbonyl)amino]methyl]butanedioate;(2S)-2-[(3-fluoro-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid is O=C(N[C@@H](CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O)C1=Nc2ccccc2C1Br.O=C(N[C@@H](CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O)C1=Nc2ccccc2C1F.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)C3=Nc4ccccc4C3O)C(CC(=O)OCCCC)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3nc4ccccc4s3)C(CC(=O)OCCCC)C(=O)OC)C2)cc1.

What is the InChIKey of (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;4-O-butyl 1-O-methyl 2-[(R)-(1,3-benzothiazole-2-carbonylamino)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-hydroxy-3H-indole-2-carbonyl)amino]methyl]butanedioate;(2S)-2-[(3-fluoro-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 ROKVKINQSYWXEU-UFOPHENVSA-N. The full InChI is InChI=1S/C31H36N6O8.C30H34N6O7S.C27H28BrN3O4S2.C27H28FN3O4S2/c1-3-4-13-44-25(39)16-21(31(42)43-2)29(36-30(41)26-27(40)20-7-5-6-8-22(20)34-26)35-24(38)15-19-14-23(37-45-19)17-9-11-18(12-10-17)28(32)33;1-3-4-13-42-25(38)16-20(30(40)41-2)27(35-28(39)29-33-21-7-5-6-8-23(21)44-29)34-24(37)15-19-14-22(36-43-19)17-9-11-18(12-10-17)26(31)32;2*28-23-18-3-1-2-4-19(18)30-24(23)25(33)31-20(26(34)35)7-8-21(32)22-14-16-13-17(36-27(16)37-22)6-5-15-9-11-29-12-10-15/h5-12,19,21,27,29,40H,3-4,13-16H2,1-2H3,(H3,32,33)(H,35,38)(H,36,41);5-12,19-20,27H,3-4,13-16H2,1-2H3,(H3,31,32)(H,34,37)(H,35,39);2*1-4,13-15,20,23,29H,5-12H2,(H,31,33)(H,34,35)/t19?,21?,27?,29-;19?,20?,27-;2*20-,23?/m1100/s1.

What are the key properties of (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;4-O-butyl 1-O-methyl 2-[(R)-(1,3-benzothiazole-2-carbonylamino)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-hydroxy-3H-indole-2-carbonyl)amino]methyl]butanedioate;(2S)-2-[(3-fluoro-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid?

(2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;4-O-butyl 1-O-methyl 2-[(R)-(1,3-benzothiazole-2-carbonylamino)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-hydroxy-3H-indole-2-carbonyl)amino]methyl]butanedioate;(2S)-2-[(3-fluoro-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 2387.61 g/mol, XLogP of 15.49, 48 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;4-O-butyl 1-O-methyl 2-[(R)-(1,3-benzothiazole-2-carbonylamino)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-hydroxy-3H-indole-2-carbonyl)amino]methyl]butanedioate;(2S)-2-[(3-fluoro-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 163937935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).