2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methyl-3H-indole-2-carbonyl)amino]acetic acid;2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;N-[2-hydroxy-6-oxo-6-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]hex-1-en-3-yl]-1,3-benzothiazole-2-carboxamide;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid

C111H122N14O19S7 — CID 172951115

About 2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methyl-3H-indole-2-carbonyl)amino]acetic acid;2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;N-[2-hydroxy-6-oxo-6-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]hex-1-en-3-yl]-1,3-benzothiazole-2-carboxamide;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid

2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methyl-3H-indole-2-carbonyl)amino]acetic acid;2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;N-[2-hydroxy-6-oxo-6-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]hex-1-en-3-yl]-1,3-benzothiazole-2-carboxamide;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid (PubChem CID 172951115) has the molecular formula C111H122N14O19S7 and a molecular weight of 2180.74 g/mol. Its IUPAC name is 2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methyl-3H-indole-2-carbonyl)amino]acetic acid;2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;N-[2-hydroxy-6-oxo-6-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]hex-1-en-3-yl]-1,3-benzothiazole-2-carboxamide;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methyl-3H-indole-2-carbonyl)amino]acetic acid;2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;N-[2-hydroxy-6-oxo-6-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]hex-1-en-3-yl]-1,3-benzothiazole-2-carboxamide;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid
• PubChem CID: 172951115
• Molecular Formula: C111H122N14O19S7
• Molecular Weight: 2180.74 g/mol
• Exact Mass: 2178.71
• IUPAC Name: 2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methyl-3H-indole-2-carbonyl)amino]acetic acid;2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;N-[2-hydroxy-6-oxo-6-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]hex-1-en-3-yl]-1,3-benzothiazole-2-carboxamide;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid
• SMILES: C=C(O)C(CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)NC(=O)c1nc2ccccc2s1.C=C1c2ccccc2NC1C(=O)NC(CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O.CC(CC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(OC(NC(=O)C2=Nc3ccccc3C2C)C(=O)O)CC1.O=C(NC(CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O)C1=Nc2ccccc2C1O
• InChI: InChI=1S/C29H33N5O7.C28H31N3O4S2.C27H29N3O5S2.C27H29N3O3S3/c1-16(15-23(35)18-7-9-19(10-8-18)25(30)33-40)28(37)34-13-11-20(12-14-34)41-27(29(38)39)32-26(36)24-17(2)21-5-3-4-6-22(21)31-24;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;31-21(22-14-16-13-17(36-27(16)37-22)6-5-15-9-11-28-12-10-15)8-7-20(26(34)35)30-25(33)23-24(32)18-3-1-2-4-19(18)29-23;1-16(31)20(29-25(33)26-30-21-4-2-3-5-23(21)35-26)8-9-22(32)24-15-18-14-19(34-27(18)36-24)7-6-17-10-12-28-13-11-17/h3-10,16-17,20,27,40H,11-15H2,1-2H3,(H2,30,33)(H,32,36)(H,38,39);2-5,14-15,17,22,25,29-30H,1,6-13H2,(H,31,33)(H,34,35);1-4,13-15,20,24,28,32H,5-12H2,(H,30,33)(H,34,35);2-5,14-15,17,20,28,31H,1,6-13H2,(H,29,33)
• InChIKey: RAGCFBFOFVNIHF-UHFFFAOYSA-N
• XLogP: 17.93
• TPSA: 510.92 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 40
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2180.74
LogP ≤ 5	17.93
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methyl-3H-indole-2-carbonyl)amino]acetic acid;2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;N-[2-hydroxy-6-oxo-6-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]hex-1-en-3-yl]-1,3-benzothiazole-2-carboxamide;2-[(3-methylidene-1,2-dihydroindole-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-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methyl-3H-indole-2-carbonyl)amino]acetic acid;2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;N-[2-hydroxy-6-oxo-6-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]hex-1-en-3-yl]-1,3-benzothiazole-2-carboxamide;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid (CID 172951115) is 2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methyl-3H-indole-2-carbonyl)amino]acetic acid;2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;N-[2-hydroxy-6-oxo-6-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]hex-1-en-3-yl]-1,3-benzothiazole-2-carboxamide;2-[(3-methylidene-1,2-dihydroindole-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-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methyl-3H-indole-2-carbonyl)amino]acetic acid;2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;N-[2-hydroxy-6-oxo-6-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]hex-1-en-3-yl]-1,3-benzothiazole-2-carboxamide;2-[(3-methylidene-1,2-dihydroindole-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-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methyl-3H-indole-2-carbonyl)amino]acetic acid;2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;N-[2-hydroxy-6-oxo-6-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]hex-1-en-3-yl]-1,3-benzothiazole-2-carboxamide;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid is C=C(O)C(CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)NC(=O)c1nc2ccccc2s1.C=C1c2ccccc2NC1C(=O)NC(CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O.CC(CC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(OC(NC(=O)C2=Nc3ccccc3C2C)C(=O)O)CC1.O=C(NC(CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O)C1=Nc2ccccc2C1O.

What is the InChIKey of 2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methyl-3H-indole-2-carbonyl)amino]acetic acid;2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;N-[2-hydroxy-6-oxo-6-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]hex-1-en-3-yl]-1,3-benzothiazole-2-carboxamide;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid?

The InChIKey is RAGCFBFOFVNIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O7.C28H31N3O4S2.C27H29N3O5S2.C27H29N3O3S3/c1-16(15-23(35)18-7-9-19(10-8-18)25(30)33-40)28(37)34-13-11-20(12-14-34)41-27(29(38)39)32-26(36)24-17(2)21-5-3-4-6-22(21)31-24;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;31-21(22-14-16-13-17(36-27(16)37-22)6-5-15-9-11-28-12-10-15)8-7-20(26(34)35)30-25(33)23-24(32)18-3-1-2-4-19(18)29-23;1-16(31)20(29-25(33)26-30-21-4-2-3-5-23(21)35-26)8-9-22(32)24-15-18-14-19(34-27(18)36-24)7-6-17-10-12-28-13-11-17/h3-10,16-17,20,27,40H,11-15H2,1-2H3,(H2,30,33)(H,32,36)(H,38,39);2-5,14-15,17,22,25,29-30H,1,6-13H2,(H,31,33)(H,34,35);1-4,13-15,20,24,28,32H,5-12H2,(H,30,33)(H,34,35);2-5,14-15,17,20,28,31H,1,6-13H2,(H,29,33).

What are the key properties of 2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methyl-3H-indole-2-carbonyl)amino]acetic acid;2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;N-[2-hydroxy-6-oxo-6-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]hex-1-en-3-yl]-1,3-benzothiazole-2-carboxamide;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid?

2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methyl-3H-indole-2-carbonyl)amino]acetic acid;2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;N-[2-hydroxy-6-oxo-6-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]hex-1-en-3-yl]-1,3-benzothiazole-2-carboxamide;2-[(3-methylidene-1,2-dihydroindole-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 2180.74 g/mol, XLogP of 17.93, 40 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methyl-3H-indole-2-carbonyl)amino]acetic acid;2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;N-[2-hydroxy-6-oxo-6-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]hex-1-en-3-yl]-1,3-benzothiazole-2-carboxamide;2-[(3-methylidene-1,2-dihydroindole-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 172951115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).