2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-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]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(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

C142H159N21O29S5 — CID 172954064

IUPAC2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-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]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(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
SMILESC=C(NC(CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O)c1nc2ccccc2s1.CC(CC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(OC(NC(=O)C2=Nc3ccccc3C2C)C(=O)O)CC1.CC(CC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(OC(NC(=O)C2=Nc3ccccc3C2C)C(=O)O)CC1.CCC1C(C(=O)NC(OC2CCN(C(=O)C(C)CC(=O)c3ccc(/C(N)=N/O)cc3)CC2)C(=O)O)=Nc2ccccc21.O=C(NC(CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O)C1=Nc2ccccc2C1O
InChIInChI=1S/C30H35N5O7.2C29H33N5O7.C27H29N3O5S2.C27H29N3O3S3/c1-3-21-22-6-4-5-7-23(22)32-25(21)27(37)33-28(30(39)40)42-20-12-14-35(15-13-20)29(38)17(2)16-24(36)18-8-10-19(11-9-18)26(31)34-41;2*1-16(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;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(25-30-20-4-2-3-5-23(20)35-25)29-21(26(32)33)8-9-22(31)24-15-18-14-19(34-27(18)36-24)7-6-17-10-12-28-13-11-17/h4-11,17,20-21,28,41H,3,12-16H2,1-2H3,(H2,31,34)(H,33,37)(H,39,40);2*3-10,16-17,20,27,40H,11-15H2,1-2H3,(H2,30,33)(H,32,36)(H,38,39);1-4,13-15,20,24,28,32H,5-12H2,(H,30,33)(H,34,35);2-5,14-15,17,21,28-29H,1,6-13H2,(H,32,33)
InChIKeyXKNLKRZALNWVOT-UHFFFAOYSA-N
MW2784.29 g/mol
LogP18.06
Rot. Bonds52

About 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-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]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(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

2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-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]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(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 (PubChem CID 172954064) has the molecular formula C142H159N21O29S5 and a molecular weight of 2784.29 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-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]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(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.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-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]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(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
PubChem CID172954064
Molecular FormulaC142H159N21O29S5
Molecular Weight2784.29 g/mol
Exact Mass2782.02
IUPAC Name2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-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]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(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
SMILESC=C(NC(CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O)c1nc2ccccc2s1.CC(CC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(OC(NC(=O)C2=Nc3ccccc3C2C)C(=O)O)CC1.CC(CC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(OC(NC(=O)C2=Nc3ccccc3C2C)C(=O)O)CC1.CCC1C(C(=O)NC(OC2CCN(C(=O)C(C)CC(=O)c3ccc(/C(N)=N/O)cc3)CC2)C(=O)O)=Nc2ccccc21.O=C(NC(CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O)C1=Nc2ccccc2C1O
InChIInChI=1S/C30H35N5O7.2C29H33N5O7.C27H29N3O5S2.C27H29N3O3S3/c1-3-21-22-6-4-5-7-23(22)32-25(21)27(37)33-28(30(39)40)42-20-12-14-35(15-13-20)29(38)17(2)16-24(36)18-8-10-19(11-9-18)26(31)34-41;2*1-16(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;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(25-30-20-4-2-3-5-23(20)35-25)29-21(26(32)33)8-9-22(31)24-15-18-14-19(34-27(18)36-24)7-6-17-10-12-28-13-11-17/h4-11,17,20-21,28,41H,3,12-16H2,1-2H3,(H2,31,34)(H,33,37)(H,39,40);2*3-10,16-17,20,27,40H,11-15H2,1-2H3,(H2,30,33)(H,32,36)(H,38,39);1-4,13-15,20,24,28,32H,5-12H2,(H,30,33)(H,34,35);2-5,14-15,17,21,28-29H,1,6-13H2,(H,32,33)
InChIKeyXKNLKRZALNWVOT-UHFFFAOYSA-N
XLogP18.06
TPSA771.35 Ų
H-Bond Donors19
H-Bond Acceptors40
Rotatable Bonds52
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002784.29
LogP ≤ 518.06
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-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]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-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]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(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?
The IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-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]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(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 (CID 172954064) is 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-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]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(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.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-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]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(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?
The canonical SMILES for 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-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]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(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 is C=C(NC(CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O)c1nc2ccccc2s1.CC(CC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(OC(NC(=O)C2=Nc3ccccc3C2C)C(=O)O)CC1.CC(CC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(OC(NC(=O)C2=Nc3ccccc3C2C)C(=O)O)CC1.CCC1C(C(=O)NC(OC2CCN(C(=O)C(C)CC(=O)c3ccc(/C(N)=N/O)cc3)CC2)C(=O)O)=Nc2ccccc21.O=C(NC(CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O)C1=Nc2ccccc2C1O.
What is the InChIKey of 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-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]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(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?
The InChIKey is XKNLKRZALNWVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O7.2C29H33N5O7.C27H29N3O5S2.C27H29N3O3S3/c1-3-21-22-6-4-5-7-23(22)32-25(21)27(37)33-28(30(39)40)42-20-12-14-35(15-13-20)29(38)17(2)16-24(36)18-8-10-19(11-9-18)26(31)34-41;2*1-16(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;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(25-30-20-4-2-3-5-23(20)35-25)29-21(26(32)33)8-9-22(31)24-15-18-14-19(34-27(18)36-24)7-6-17-10-12-28-13-11-17/h4-11,17,20-21,28,41H,3,12-16H2,1-2H3,(H2,31,34)(H,33,37)(H,39,40);2*3-10,16-17,20,27,40H,11-15H2,1-2H3,(H2,30,33)(H,32,36)(H,38,39);1-4,13-15,20,24,28,32H,5-12H2,(H,30,33)(H,34,35);2-5,14-15,17,21,28-29H,1,6-13H2,(H,32,33).
What are the key properties of 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-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]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(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?
2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-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]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(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 has a molecular weight of 2784.29 g/mol, XLogP of 18.06, 52 rotatable bonds, 19 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-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]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(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 is sourced from PubChem (CID 172954064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).