2-[1-(1,3-benzoxazol-2-yl)ethenylamino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-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-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-5-oxohexanoate

C106H114BrFN20O19 — CID 163690419

About 2-[1-(1,3-benzoxazol-2-yl)ethenylamino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-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-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-5-oxohexanoate

2-[1-(1,3-benzoxazol-2-yl)ethenylamino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-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-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-5-oxohexanoate (PubChem CID 163690419) has the molecular formula C106H114BrFN20O19 and a molecular weight of 2071.10 g/mol. Its IUPAC name is 2-[1-(1,3-benzoxazol-2-yl)ethenylamino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-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-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-5-oxohexanoate.

Molecular Properties

• Compound Name: 2-[1-(1,3-benzoxazol-2-yl)ethenylamino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-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-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-5-oxohexanoate
• PubChem CID: 163690419
• Molecular Formula: C106H114BrFN20O19
• Molecular Weight: 2071.10 g/mol
• Exact Mass: 2068.77
• IUPAC Name: 2-[1-(1,3-benzoxazol-2-yl)ethenylamino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-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-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-5-oxohexanoate
• SMILES: C=C(NC(CCNC(=O)CCCCc1ccc2c(n1)CCNC2)C(=O)O)c1nc2ccccc2o1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3Br)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3CC)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3F)C(=O)OC)C2)cc1
• InChI: InChI=1S/C28H31N5O5.C26H26BrN5O5.C26H26FN5O5.C26H31N5O4/c1-3-20-21-6-4-5-7-22(21)31-25(20)27(35)32-23(28(36)37-2)13-12-18(34)14-19-15-24(33-38-19)16-8-10-17(11-9-16)26(29)30;2*1-36-26(35)20(31-25(34)23-22(27)18-4-2-3-5-19(18)30-23)11-10-16(33)12-17-13-21(32-37-17)14-6-8-15(9-7-14)24(28)29;1-17(25-31-21-7-3-4-8-23(21)35-25)29-22(26(33)34)13-15-28-24(32)9-5-2-6-19-11-10-18-16-27-14-12-20(18)30-19/h4-11,19,23,31H,3,12-15H2,1-2H3,(H3,29,30)(H,32,35);2*2-9,17,20,30H,10-13H2,1H3,(H3,28,29)(H,31,34);3-4,7-8,10-11,22,27,29H,1-2,5-6,9,12-16H2,(H,28,32)(H,33,34)
• InChIKey: JSNBRGKQTCMUAQ-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 608.54 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 43
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2071.10
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[1-(1,3-benzoxazol-2-yl)ethenylamino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-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-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-5-oxohexanoate?

The IUPAC name of 2-[1-(1,3-benzoxazol-2-yl)ethenylamino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-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-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-5-oxohexanoate (CID 163690419) is 2-[1-(1,3-benzoxazol-2-yl)ethenylamino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-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-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-5-oxohexanoate.

What is the SMILES notation for 2-[1-(1,3-benzoxazol-2-yl)ethenylamino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-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-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-5-oxohexanoate?

The canonical SMILES for 2-[1-(1,3-benzoxazol-2-yl)ethenylamino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-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-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-5-oxohexanoate is C=C(NC(CCNC(=O)CCCCc1ccc2c(n1)CCNC2)C(=O)O)c1nc2ccccc2o1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3Br)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3CC)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3F)C(=O)OC)C2)cc1.

What is the InChIKey of 2-[1-(1,3-benzoxazol-2-yl)ethenylamino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-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-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-5-oxohexanoate?

The InChIKey is JSNBRGKQTCMUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5.C26H26BrN5O5.C26H26FN5O5.C26H31N5O4/c1-3-20-21-6-4-5-7-22(21)31-25(20)27(35)32-23(28(36)37-2)13-12-18(34)14-19-15-24(33-38-19)16-8-10-17(11-9-16)26(29)30;2*1-36-26(35)20(31-25(34)23-22(27)18-4-2-3-5-19(18)30-23)11-10-16(33)12-17-13-21(32-37-17)14-6-8-15(9-7-14)24(28)29;1-17(25-31-21-7-3-4-8-23(21)35-25)29-22(26(33)34)13-15-28-24(32)9-5-2-6-19-11-10-18-16-27-14-12-20(18)30-19/h4-11,19,23,31H,3,12-15H2,1-2H3,(H3,29,30)(H,32,35);2*2-9,17,20,30H,10-13H2,1H3,(H3,28,29)(H,31,34);3-4,7-8,10-11,22,27,29H,1-2,5-6,9,12-16H2,(H,28,32)(H,33,34).

What are the key properties of 2-[1-(1,3-benzoxazol-2-yl)ethenylamino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-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-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-5-oxohexanoate?

2-[1-(1,3-benzoxazol-2-yl)ethenylamino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-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-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-5-oxohexanoate has a molecular weight of 2071.10 g/mol, XLogP of 12.23, 43 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1,3-benzoxazol-2-yl)ethenylamino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-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-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-5-oxohexanoate is sourced from PubChem (CID 163690419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).