methyl 2-(1,3-benzothiazole-2-carbonylamino)-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid)

C108H116N16O18S5 — CID 163894980

About methyl 2-(1,3-benzothiazole-2-carbonylamino)-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid)

methyl 2-(1,3-benzothiazole-2-carbonylamino)-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid) (PubChem CID 163894980) has the molecular formula C108H116N16O18S5 and a molecular weight of 2086.54 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazole-2-carbonylamino)-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(2-[(3-methyl-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: methyl 2-(1,3-benzothiazole-2-carbonylamino)-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid)
• PubChem CID: 163894980
• Molecular Formula: C108H116N16O18S5
• Molecular Weight: 2086.54 g/mol
• Exact Mass: 2084.73
• IUPAC Name: methyl 2-(1,3-benzothiazole-2-carbonylamino)-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid)
• SMILES: CC1C(C(=O)NC(CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21.CC1C(C(=O)NC(CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)C3=Nc4ccccc4C3C)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3nc4ccccc4s3)C(=O)OC)C2)cc1
• InChI: InChI=1S/2C28H31N3O4S2.C27H29N5O5.C25H25N5O5S/c2*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;1-15-20-5-3-4-6-21(20)30-24(15)26(34)31-22(27(35)36-2)12-11-18(33)13-19-14-23(32-37-19)16-7-9-17(10-8-16)25(28)29;1-34-25(33)19(28-23(32)24-29-18-4-2-3-5-21(18)36-24)11-10-16(31)12-17-13-20(30-35-17)14-6-8-15(9-7-14)22(26)27/h2*2-5,14-17,22,29H,6-13H2,1H3,(H,31,33)(H,34,35);3-10,15,19,22H,11-14H2,1-2H3,(H3,28,29)(H,31,34);2-9,17,19H,10-13H2,1H3,(H3,26,27)(H,28,32)
• InChIKey: QEVILAJMDZBAGE-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 528.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 40
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2086.54
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzothiazole-2-carbonylamino)-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(2-[(3-methyl-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 methyl 2-(1,3-benzothiazole-2-carbonylamino)-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid) (CID 163894980) is methyl 2-(1,3-benzothiazole-2-carbonylamino)-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(2-[(3-methyl-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 methyl 2-(1,3-benzothiazole-2-carbonylamino)-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(2-[(3-methyl-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 methyl 2-(1,3-benzothiazole-2-carbonylamino)-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid) is CC1C(C(=O)NC(CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21.CC1C(C(=O)NC(CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)C3=Nc4ccccc4C3C)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3nc4ccccc4s3)C(=O)OC)C2)cc1.

What is the InChIKey of methyl 2-(1,3-benzothiazole-2-carbonylamino)-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(2-[(3-methyl-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 QEVILAJMDZBAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H31N3O4S2.C27H29N5O5.C25H25N5O5S/c2*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;1-15-20-5-3-4-6-21(20)30-24(15)26(34)31-22(27(35)36-2)12-11-18(33)13-19-14-23(32-37-19)16-7-9-17(10-8-16)25(28)29;1-34-25(33)19(28-23(32)24-29-18-4-2-3-5-21(18)36-24)11-10-16(31)12-17-13-20(30-35-17)14-6-8-15(9-7-14)22(26)27/h2*2-5,14-17,22,29H,6-13H2,1H3,(H,31,33)(H,34,35);3-10,15,19,22H,11-14H2,1-2H3,(H3,28,29)(H,31,34);2-9,17,19H,10-13H2,1H3,(H3,26,27)(H,28,32).

What are the key properties of methyl 2-(1,3-benzothiazole-2-carbonylamino)-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid)?

methyl 2-(1,3-benzothiazole-2-carbonylamino)-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(2-[(3-methyl-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 2086.54 g/mol, XLogP of 16.17, 40 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(1,3-benzothiazole-2-carbonylamino)-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(2-[(3-methyl-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 163894980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).