2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate);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

C117H134N20O23S — CID 172932904

IUPAC2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate);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
SMILESC=C(NC(OC1CCN(C(=O)C(C)CC(=O)c2ccc(/C(N)=N/O)cc2)CC1)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.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3CC)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3CC)C(=O)OCC)C2=O)cc1
InChIInChI=1S/2C30H35N5O5.C29H33N5O7.C28H31N5O6S/c2*1-3-22-23-7-5-6-8-24(23)33-26(22)28(37)34-25(30(39)40-4-2)14-13-21(36)17-19-15-16-35(29(19)38)20-11-9-18(10-12-20)27(31)32;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;1-16(15-22(34)18-7-9-19(10-8-18)24(29)32-38)27(35)33-13-11-20(12-14-33)39-25(28(36)37)30-17(2)26-31-21-5-3-4-6-23(21)40-26/h2*5-12,19,25,33H,3-4,13-17H2,1-2H3,(H3,31,32)(H,34,37);3-10,16-17,20,27,40H,11-15H2,1-2H3,(H2,30,33)(H,32,36)(H,38,39);3-10,16,20,25,30,38H,2,11-15H2,1H3,(H2,29,32)(H,36,37)
InChIKeyCQYIKMRGBZCUNU-UHFFFAOYSA-N
MW2220.54 g/mol
LogP12.63
Rot. Bonds45

About 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate);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-[1-(1,3-benzothiazol-2-yl)ethenylamino]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate);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 (PubChem CID 172932904) has the molecular formula C117H134N20O23S and a molecular weight of 2220.54 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate);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.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate);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
PubChem CID172932904
Molecular FormulaC117H134N20O23S
Molecular Weight2220.54 g/mol
Exact Mass2218.97
IUPAC Name2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate);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
SMILESC=C(NC(OC1CCN(C(=O)C(C)CC(=O)c2ccc(/C(N)=N/O)cc2)CC1)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.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3CC)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3CC)C(=O)OCC)C2=O)cc1
InChIInChI=1S/2C30H35N5O5.C29H33N5O7.C28H31N5O6S/c2*1-3-22-23-7-5-6-8-24(23)33-26(22)28(37)34-25(30(39)40-4-2)14-13-21(36)17-19-15-16-35(29(19)38)20-11-9-18(10-12-20)27(31)32;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;1-16(15-22(34)18-7-9-19(10-8-18)24(29)32-38)27(35)33-13-11-20(12-14-33)39-25(28(36)37)30-17(2)26-31-21-5-3-4-6-23(21)40-26/h2*5-12,19,25,33H,3-4,13-17H2,1-2H3,(H3,31,32)(H,34,37);3-10,16-17,20,27,40H,11-15H2,1-2H3,(H2,30,33)(H,32,36)(H,38,39);3-10,16,20,25,30,38H,2,11-15H2,1H3,(H2,29,32)(H,36,37)
InChIKeyCQYIKMRGBZCUNU-UHFFFAOYSA-N
XLogP12.63
TPSA668.30 Ų
H-Bond Donors16
H-Bond Acceptors29
Rotatable Bonds45
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002220.54
LogP ≤ 512.63
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate);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?
The IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate);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 (CID 172932904) is 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate);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.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate);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?
The canonical SMILES for 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate);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 is C=C(NC(OC1CCN(C(=O)C(C)CC(=O)c2ccc(/C(N)=N/O)cc2)CC1)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.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3CC)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3CC)C(=O)OCC)C2=O)cc1.
What is the InChIKey of 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate);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?
The InChIKey is CQYIKMRGBZCUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H35N5O5.C29H33N5O7.C28H31N5O6S/c2*1-3-22-23-7-5-6-8-24(23)33-26(22)28(37)34-25(30(39)40-4-2)14-13-21(36)17-19-15-16-35(29(19)38)20-11-9-18(10-12-20)27(31)32;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;1-16(15-22(34)18-7-9-19(10-8-18)24(29)32-38)27(35)33-13-11-20(12-14-33)39-25(28(36)37)30-17(2)26-31-21-5-3-4-6-23(21)40-26/h2*5-12,19,25,33H,3-4,13-17H2,1-2H3,(H3,31,32)(H,34,37);3-10,16-17,20,27,40H,11-15H2,1-2H3,(H2,30,33)(H,32,36)(H,38,39);3-10,16,20,25,30,38H,2,11-15H2,1H3,(H2,29,32)(H,36,37).
What are the key properties of 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate);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-[1-(1,3-benzothiazol-2-yl)ethenylamino]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate);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 has a molecular weight of 2220.54 g/mol, XLogP of 12.63, 45 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzothiazol-2-yl)ethenylamino]-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate);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 is sourced from PubChem (CID 172932904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).