2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-methyl-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid

C129H145BrFN27O23 — CID 163848212

About 2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-methyl-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid

2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-methyl-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid (PubChem CID 163848212) has the molecular formula C129H145BrFN27O23 and a molecular weight of 2540.65 g/mol. Its IUPAC name is 2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-methyl-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-methyl-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid
• PubChem CID: 163848212
• Molecular Formula: C129H145BrFN27O23
• Molecular Weight: 2540.65 g/mol
• Exact Mass: 2538.02
• IUPAC Name: 2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-methyl-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid
• SMILES: C=C1c2ccccc2NC1C(=O)NC(CCNC(=O)CCCCc1ccc2c(n1)CCNC2)C(=O)O.CC1C(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)CCNC3)C(=O)O)=Nc2ccccc21.O=C(CCCCc1ccc2c(n1)CCNC2)NCCC(NC(=O)c1nc2ccccc2o1)C(=O)O.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3Br)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3F)C(=O)OC)C2)cc1
• InChI: InChI=1S/2C27H33N5O4.C25H25BrN6O5.C25H25FN6O5.C25H29N5O5/c2*1-17-20-7-3-4-8-22(20)31-25(17)26(34)32-23(27(35)36)13-15-29-24(33)9-5-2-6-19-11-10-18-16-28-14-12-21(18)30-19;2*1-36-25(35)19(31-24(34)22-21(26)16-4-2-3-5-17(16)30-22)12-29-20(33)11-15-10-18(32-37-15)13-6-8-14(9-7-13)23(27)28;31-22(8-4-1-5-17-10-9-16-15-26-13-11-18(16)28-17)27-14-12-20(25(33)34)29-23(32)24-30-19-6-2-3-7-21(19)35-24/h3-4,7-8,10-11,17,23,28H,2,5-6,9,12-16H2,1H3,(H,29,33)(H,32,34)(H,35,36);3-4,7-8,10-11,23,25,28,31H,1-2,5-6,9,12-16H2,(H,29,33)(H,32,34)(H,35,36);2*2-9,15,19,30H,10-12H2,1H3,(H3,27,28)(H,29,33)(H,31,34);2-3,6-7,9-10,20,26H,1,4-5,8,11-15H2,(H,27,31)(H,29,32)(H,33,34)
• InChIKey: OSBDVBHAMZEUEO-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 755.18 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 33
• Rotatable Bonds: 51
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2540.65
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'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-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-methyl-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid?

The IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-methyl-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid (CID 163848212) is 2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-methyl-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid.

What is the SMILES notation for 2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-methyl-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid?

The canonical SMILES for 2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-methyl-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid is C=C1c2ccccc2NC1C(=O)NC(CCNC(=O)CCCCc1ccc2c(n1)CCNC2)C(=O)O.CC1C(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)CCNC3)C(=O)O)=Nc2ccccc21.O=C(CCCCc1ccc2c(n1)CCNC2)NCCC(NC(=O)c1nc2ccccc2o1)C(=O)O.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3Br)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3F)C(=O)OC)C2)cc1.

What is the InChIKey of 2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-methyl-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid?

The InChIKey is OSBDVBHAMZEUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H33N5O4.C25H25BrN6O5.C25H25FN6O5.C25H29N5O5/c2*1-17-20-7-3-4-8-22(20)31-25(17)26(34)32-23(27(35)36)13-15-29-24(33)9-5-2-6-19-11-10-18-16-28-14-12-21(18)30-19;2*1-36-25(35)19(31-24(34)22-21(26)16-4-2-3-5-17(16)30-22)12-29-20(33)11-15-10-18(32-37-15)13-6-8-14(9-7-13)23(27)28;31-22(8-4-1-5-17-10-9-16-15-26-13-11-18(16)28-17)27-14-12-20(25(33)34)29-23(32)24-30-19-6-2-3-7-21(19)35-24/h3-4,7-8,10-11,17,23,28H,2,5-6,9,12-16H2,1H3,(H,29,33)(H,32,34)(H,35,36);3-4,7-8,10-11,23,25,28,31H,1-2,5-6,9,12-16H2,(H,29,33)(H,32,34)(H,35,36);2*2-9,15,19,30H,10-12H2,1H3,(H3,27,28)(H,29,33)(H,31,34);2-3,6-7,9-10,20,26H,1,4-5,8,11-15H2,(H,27,31)(H,29,32)(H,33,34).

What are the key properties of 2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-methyl-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid?

2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-methyl-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid has a molecular weight of 2540.65 g/mol, XLogP of 10.15, 51 rotatable bonds, 23 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;methyl 2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate;methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate;2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-methyl-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid is sourced from PubChem (CID 163848212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).