methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate);methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]hexanoate

C106H112N20O22 — CID 163798420

About methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate);methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]hexanoate

methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate);methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]hexanoate (PubChem CID 163798420) has the molecular formula C106H112N20O22 and a molecular weight of 2018.18 g/mol. Its IUPAC name is methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate);methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate);methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]hexanoate
• PubChem CID: 163798420
• Molecular Formula: C106H112N20O22
• Molecular Weight: 2018.18 g/mol
• Exact Mass: 2016.83
• IUPAC Name: methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate);methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]hexanoate
• SMILES: [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)C3=Nc4ccccc4C3C)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)C3Nc4ccccc4C3=O)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3O)C(=O)OC)C2)cc1
• InChI: InChI=1S/2C27H29N5O5.2C26H27N5O6/c2*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;2*1-36-26(35)20(30-25(34)22-23(33)18-4-2-3-5-19(18)29-22)11-10-16(32)12-17-13-21(31-37-17)14-6-8-15(9-7-14)24(27)28/h2*3-10,15,19,22H,11-14H2,1-2H3,(H3,28,29)(H,31,34);2-9,17,20,29,33H,10-13H2,1H3,(H3,27,28)(H,30,34);2-9,17,20,22,29H,10-13H2,1H3,(H3,27,28)(H,30,34)
• InChIKey: NCVVCKBPROATTL-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 665.56 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 40
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2018.18
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate);methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]hexanoate?

The IUPAC name of methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate);methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]hexanoate (CID 163798420) is methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate);methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]hexanoate.

What is the SMILES notation for methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate);methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]hexanoate?

The canonical SMILES for methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate);methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]hexanoate is [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)C3=Nc4ccccc4C3C)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)C3Nc4ccccc4C3=O)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3O)C(=O)OC)C2)cc1.

What is the InChIKey of methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate);methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]hexanoate?

The InChIKey is NCVVCKBPROATTL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H29N5O5.2C26H27N5O6/c2*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;2*1-36-26(35)20(30-25(34)22-23(33)18-4-2-3-5-19(18)29-22)11-10-16(32)12-17-13-21(31-37-17)14-6-8-15(9-7-14)24(27)28/h2*3-10,15,19,22H,11-14H2,1-2H3,(H3,28,29)(H,31,34);2-9,17,20,29,33H,10-13H2,1H3,(H3,27,28)(H,30,34);2-9,17,20,22,29H,10-13H2,1H3,(H3,27,28)(H,30,34).

What are the key properties of methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate);methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]hexanoate?

methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate);methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]hexanoate has a molecular weight of 2018.18 g/mol, XLogP of 9.40, 40 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]-5-oxohexanoate);methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]hexanoate is sourced from PubChem (CID 163798420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).