(2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid

C113H124BrFN20O25S — CID 172934425

IUPAC(2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid
SMILESCC(CC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(O[C@H](NC(=O)C2=Nc3ccccc3C2O)C(=O)O)CC1.CC(CC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(O[C@H](NC(=O)c2nc3ccccc3s2)C(=O)O)CC1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3CBr)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3CF)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C29H32BrN5O5.C29H32FN5O5.C28H31N5O8.C27H29N5O7S/c2*1-2-40-29(39)24(34-27(37)25-22(16-30)21-5-3-4-6-23(21)33-25)12-11-20(36)15-18-13-14-35(28(18)38)19-9-7-17(8-10-19)26(31)32;1-15(14-21(34)16-6-8-17(9-7-16)24(29)32-40)27(37)33-12-10-18(11-13-33)41-26(28(38)39)31-25(36)22-23(35)19-4-2-3-5-20(19)30-22;1-15(14-20(33)16-6-8-17(9-7-16)22(28)31-38)26(35)32-12-10-18(11-13-32)39-24(27(36)37)30-23(34)25-29-19-4-2-3-5-21(19)40-25/h2*3-10,18,24,33H,2,11-16H2,1H3,(H3,31,32)(H,34,37);2-9,15,18,23,26,35,40H,10-14H2,1H3,(H2,29,32)(H,31,36)(H,38,39);2-9,15,18,24,38H,10-14H2,1H3,(H2,28,31)(H,30,34)(H,36,37)/t2*18?,24-;15?,23?,26-;15?,24-/m0000/s1
InChIKeyZZBUKPFFVSYNQZ-ONSRFXJWSA-N
MW2293.32 g/mol
LogP10.97
Rot. Bonds44

About (2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid

(2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid (PubChem CID 172934425) has the molecular formula C113H124BrFN20O25S and a molecular weight of 2293.32 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid
PubChem CID172934425
Molecular FormulaC113H124BrFN20O25S
Molecular Weight2293.32 g/mol
Exact Mass2290.79
IUPAC Name(2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid
SMILESCC(CC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(O[C@H](NC(=O)C2=Nc3ccccc3C2O)C(=O)O)CC1.CC(CC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(O[C@H](NC(=O)c2nc3ccccc3s2)C(=O)O)CC1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3CBr)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3CF)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C29H32BrN5O5.C29H32FN5O5.C28H31N5O8.C27H29N5O7S/c2*1-2-40-29(39)24(34-27(37)25-22(16-30)21-5-3-4-6-23(21)33-25)12-11-20(36)15-18-13-14-35(28(18)38)19-9-7-17(8-10-19)26(31)32;1-15(14-21(34)16-6-8-17(9-7-16)24(29)32-40)27(37)33-12-10-18(11-13-33)41-26(28(38)39)31-25(36)22-23(35)19-4-2-3-5-20(19)30-22;1-15(14-20(33)16-6-8-17(9-7-16)22(28)31-38)26(35)32-12-10-18(11-13-32)39-24(27(36)37)30-23(34)25-29-19-4-2-3-5-21(19)40-25/h2*3-10,18,24,33H,2,11-16H2,1H3,(H3,31,32)(H,34,37);2-9,15,18,23,26,35,40H,10-14H2,1H3,(H2,29,32)(H,31,36)(H,38,39);2-9,15,18,24,38H,10-14H2,1H3,(H2,28,31)(H,30,34)(H,36,37)/t2*18?,24-;15?,23?,26-;15?,24-/m0000/s1
InChIKeyZZBUKPFFVSYNQZ-ONSRFXJWSA-N
XLogP10.97
TPSA705.60 Ų
H-Bond Donors17
H-Bond Acceptors30
Rotatable Bonds44
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002293.32
LogP ≤ 510.97
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid?
The IUPAC name of (2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid (CID 172934425) is (2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid?
The canonical SMILES for (2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid is CC(CC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(O[C@H](NC(=O)C2=Nc3ccccc3C2O)C(=O)O)CC1.CC(CC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(O[C@H](NC(=O)c2nc3ccccc3s2)C(=O)O)CC1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3CBr)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3CF)C(=O)OCC)C2=O)cc1.
What is the InChIKey of (2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid?
The InChIKey is ZZBUKPFFVSYNQZ-ONSRFXJWSA-N. The full InChI is InChI=1S/C29H32BrN5O5.C29H32FN5O5.C28H31N5O8.C27H29N5O7S/c2*1-2-40-29(39)24(34-27(37)25-22(16-30)21-5-3-4-6-23(21)33-25)12-11-20(36)15-18-13-14-35(28(18)38)19-9-7-17(8-10-19)26(31)32;1-15(14-21(34)16-6-8-17(9-7-16)24(29)32-40)27(37)33-12-10-18(11-13-33)41-26(28(38)39)31-25(36)22-23(35)19-4-2-3-5-20(19)30-22;1-15(14-20(33)16-6-8-17(9-7-16)22(28)31-38)26(35)32-12-10-18(11-13-32)39-24(27(36)37)30-23(34)25-29-19-4-2-3-5-21(19)40-25/h2*3-10,18,24,33H,2,11-16H2,1H3,(H3,31,32)(H,34,37);2-9,15,18,23,26,35,40H,10-14H2,1H3,(H2,29,32)(H,31,36)(H,38,39);2-9,15,18,24,38H,10-14H2,1H3,(H2,28,31)(H,30,34)(H,36,37)/t2*18?,24-;15?,23?,26-;15?,24-/m0000/s1.
What are the key properties of (2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid?
(2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid has a molecular weight of 2293.32 g/mol, XLogP of 10.97, 44 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazole-2-carbonylamino)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid;ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 172934425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).