(2S)-2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;4-O-butyl 1-O-methyl 2-[(R)-[(3-amino-1H-indole-2-carbonyl)amino]-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-fluoro-1H-indole-2-carbonyl)amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate

C119H139FN24O27 — CID 163556781

About (2S)-2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;4-O-butyl 1-O-methyl 2-[(R)-[(3-amino-1H-indole-2-carbonyl)amino]-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-fluoro-1H-indole-2-carbonyl)amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate

(2S)-2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;4-O-butyl 1-O-methyl 2-[(R)-[(3-amino-1H-indole-2-carbonyl)amino]-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-fluoro-1H-indole-2-carbonyl)amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate (PubChem CID 163556781) has the molecular formula C119H139FN24O27 and a molecular weight of 2356.56 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;4-O-butyl 1-O-methyl 2-[(R)-[(3-amino-1H-indole-2-carbonyl)amino]-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-fluoro-1H-indole-2-carbonyl)amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate.

Molecular Properties

• Compound Name: (2S)-2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;4-O-butyl 1-O-methyl 2-[(R)-[(3-amino-1H-indole-2-carbonyl)amino]-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-fluoro-1H-indole-2-carbonyl)amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate
• PubChem CID: 163556781
• Molecular Formula: C119H139FN24O27
• Molecular Weight: 2356.56 g/mol
• Exact Mass: 2355.02
• IUPAC Name: (2S)-2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;4-O-butyl 1-O-methyl 2-[(R)-[(3-amino-1H-indole-2-carbonyl)amino]-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-fluoro-1H-indole-2-carbonyl)amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate
• SMILES: O=C(CCCCc1ccc2c(n1)CCNC2)NCC[C@H](NC(=O)c1nc2ccccc2o1)C(=O)O.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3F)C(CC(=O)OCCCC)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3N)C(CC(=O)OCCCC)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(CC(=O)OCCCC)C(=O)OC)C2)cc1
• InChI: InChI=1S/C32H38N6O8.C31H35FN6O7.C31H37N7O7.C25H29N5O5/c1-4-5-14-45-26(40)17-22(32(42)44-3)30(37-31(41)27-28(43-2)21-8-6-7-9-23(21)35-27)36-25(39)16-20-15-24(38-46-20)18-10-12-19(13-11-18)29(33)34;2*1-3-4-13-44-25(40)16-21(31(42)43-2)29(37-30(41)27-26(32)20-7-5-6-8-22(20)35-27)36-24(39)15-19-14-23(38-45-19)17-9-11-18(12-10-17)28(33)34;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/h6-13,20,22,30,35H,4-5,14-17H2,1-3H3,(H3,33,34)(H,36,39)(H,37,41);5-12,19,21,29,35H,3-4,13-16H2,1-2H3,(H3,33,34)(H,36,39)(H,37,41);5-12,19,21,29,35H,3-4,13-16,32H2,1-2H3,(H3,33,34)(H,36,39)(H,37,41);2-3,6-7,9-10,20,26H,1,4-5,8,11-15H2,(H,27,31)(H,29,32)(H,33,34)/t20?,22?,30-;2*19?,21?,29-;20-/m1110/s1
• InChIKey: FNTCWDHUHZTMLT-YHDOMAKNSA-N
• XLogP: 9.89
• TPSA: 775.85 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 36
• Rotatable Bonds: 54
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2356.56
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;4-O-butyl 1-O-methyl 2-[(R)-[(3-amino-1H-indole-2-carbonyl)amino]-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-fluoro-1H-indole-2-carbonyl)amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate?

The IUPAC name of (2S)-2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;4-O-butyl 1-O-methyl 2-[(R)-[(3-amino-1H-indole-2-carbonyl)amino]-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-fluoro-1H-indole-2-carbonyl)amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate (CID 163556781) is (2S)-2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;4-O-butyl 1-O-methyl 2-[(R)-[(3-amino-1H-indole-2-carbonyl)amino]-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-fluoro-1H-indole-2-carbonyl)amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate.

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

The canonical SMILES for (2S)-2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;4-O-butyl 1-O-methyl 2-[(R)-[(3-amino-1H-indole-2-carbonyl)amino]-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-fluoro-1H-indole-2-carbonyl)amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate is O=C(CCCCc1ccc2c(n1)CCNC2)NCC[C@H](NC(=O)c1nc2ccccc2o1)C(=O)O.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3F)C(CC(=O)OCCCC)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3N)C(CC(=O)OCCCC)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(CC(=O)OCCCC)C(=O)OC)C2)cc1.

What is the InChIKey of (2S)-2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;4-O-butyl 1-O-methyl 2-[(R)-[(3-amino-1H-indole-2-carbonyl)amino]-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-fluoro-1H-indole-2-carbonyl)amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate?

The InChIKey is FNTCWDHUHZTMLT-YHDOMAKNSA-N. The full InChI is InChI=1S/C32H38N6O8.C31H35FN6O7.C31H37N7O7.C25H29N5O5/c1-4-5-14-45-26(40)17-22(32(42)44-3)30(37-31(41)27-28(43-2)21-8-6-7-9-23(21)35-27)36-25(39)16-20-15-24(38-46-20)18-10-12-19(13-11-18)29(33)34;2*1-3-4-13-44-25(40)16-21(31(42)43-2)29(37-30(41)27-26(32)20-7-5-6-8-22(20)35-27)36-24(39)15-19-14-23(38-45-19)17-9-11-18(12-10-17)28(33)34;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/h6-13,20,22,30,35H,4-5,14-17H2,1-3H3,(H3,33,34)(H,36,39)(H,37,41);5-12,19,21,29,35H,3-4,13-16H2,1-2H3,(H3,33,34)(H,36,39)(H,37,41);5-12,19,21,29,35H,3-4,13-16,32H2,1-2H3,(H3,33,34)(H,36,39)(H,37,41);2-3,6-7,9-10,20,26H,1,4-5,8,11-15H2,(H,27,31)(H,29,32)(H,33,34)/t20?,22?,30-;2*19?,21?,29-;20-/m1110/s1.

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

(2S)-2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;4-O-butyl 1-O-methyl 2-[(R)-[(3-amino-1H-indole-2-carbonyl)amino]-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-fluoro-1H-indole-2-carbonyl)amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate has a molecular weight of 2356.56 g/mol, XLogP of 9.89, 54 rotatable bonds, 20 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1,3-benzoxazole-2-carbonylamino)-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;4-O-butyl 1-O-methyl 2-[(R)-[(3-amino-1H-indole-2-carbonyl)amino]-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-fluoro-1H-indole-2-carbonyl)amino]methyl]butanedioate;4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate is sourced from PubChem (CID 163556781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).