4-O-butyl 1-O-methyl 2-[(R)-[(3-bromo-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-formyl-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-(hydroxymethyl)-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-sulfonylindole-2-carbonyl)amino]methyl]butanedioate

C126H143BrN24O32S — CID 163670834

About 4-O-butyl 1-O-methyl 2-[(R)-[(3-bromo-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-formyl-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-(hydroxymethyl)-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-sulfonylindole-2-carbonyl)amino]methyl]butanedioate

4-O-butyl 1-O-methyl 2-[(R)-[(3-bromo-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-formyl-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-(hydroxymethyl)-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-sulfonylindole-2-carbonyl)amino]methyl]butanedioate (PubChem CID 163670834) has the molecular formula C126H143BrN24O32S and a molecular weight of 2617.64 g/mol. Its IUPAC name is 4-O-butyl 1-O-methyl 2-[(R)-[(3-bromo-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-formyl-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-(hydroxymethyl)-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-sulfonylindole-2-carbonyl)amino]methyl]butanedioate.

Molecular Properties

• Compound Name: 4-O-butyl 1-O-methyl 2-[(R)-[(3-bromo-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-formyl-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-(hydroxymethyl)-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-sulfonylindole-2-carbonyl)amino]methyl]butanedioate
• PubChem CID: 163670834
• Molecular Formula: C126H143BrN24O32S
• Molecular Weight: 2617.64 g/mol
• Exact Mass: 2614.92
• IUPAC Name: 4-O-butyl 1-O-methyl 2-[(R)-[(3-bromo-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-formyl-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-(hydroxymethyl)-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-sulfonylindole-2-carbonyl)amino]methyl]butanedioate
• SMILES: [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)C3=Nc4ccccc4C3=S(=O)=O)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]c4ccccc4c3Br)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]c4ccccc4c3C=O)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]c4ccccc4c3CO)C(CC(=O)OCCCC)C(=O)OC)C2)cc1
• InChI: InChI=1S/C32H38N6O8.C32H36N6O8.C31H35BrN6O7.C31H34N6O9S/c2*1-3-4-13-45-27(41)16-22(32(43)44-2)30(37-31(42)28-23(17-39)21-7-5-6-8-24(21)35-28)36-26(40)15-20-14-25(38-46-20)18-9-11-19(12-10-18)29(33)34;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;1-3-4-13-45-25(39)16-21(31(41)44-2)29(36-30(40)26-27(47(42)43)20-7-5-6-8-22(20)34-26)35-24(38)15-19-14-23(37-46-19)17-9-11-18(12-10-17)28(32)33/h5-12,20,22,30,35,39H,3-4,13-17H2,1-2H3,(H3,33,34)(H,36,40)(H,37,42);5-12,17,20,22,30,35H,3-4,13-16H2,1-2H3,(H3,33,34)(H,36,40)(H,37,42);5-12,19,21,29,35H,3-4,13-16H2,1-2H3,(H3,33,34)(H,36,39)(H,37,41);5-12,19,21,29H,3-4,13-16H2,1-2H3,(H3,32,33)(H,35,38)(H,36,40)/t2*20?,22?,30-;2*19?,21?,29-/m1111/s1
• InChIKey: JCJLSAKTUMGNQE-APWUHUFXSA-N
• XLogP: 9.38
• TPSA: 860.21 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 41
• Rotatable Bonds: 58
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2617.64
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 1-O-methyl 2-[(R)-[(3-bromo-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-formyl-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-(hydroxymethyl)-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-sulfonylindole-2-carbonyl)amino]methyl]butanedioate?

The IUPAC name of 4-O-butyl 1-O-methyl 2-[(R)-[(3-bromo-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-formyl-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-(hydroxymethyl)-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-sulfonylindole-2-carbonyl)amino]methyl]butanedioate (CID 163670834) is 4-O-butyl 1-O-methyl 2-[(R)-[(3-bromo-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-formyl-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-(hydroxymethyl)-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-sulfonylindole-2-carbonyl)amino]methyl]butanedioate.

What is the SMILES notation for 4-O-butyl 1-O-methyl 2-[(R)-[(3-bromo-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-formyl-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-(hydroxymethyl)-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-sulfonylindole-2-carbonyl)amino]methyl]butanedioate?

The canonical SMILES for 4-O-butyl 1-O-methyl 2-[(R)-[(3-bromo-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-formyl-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-(hydroxymethyl)-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-sulfonylindole-2-carbonyl)amino]methyl]butanedioate is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)C3=Nc4ccccc4C3=S(=O)=O)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]c4ccccc4c3Br)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]c4ccccc4c3C=O)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]c4ccccc4c3CO)C(CC(=O)OCCCC)C(=O)OC)C2)cc1.

What is the InChIKey of 4-O-butyl 1-O-methyl 2-[(R)-[(3-bromo-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-formyl-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-(hydroxymethyl)-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-sulfonylindole-2-carbonyl)amino]methyl]butanedioate?

The InChIKey is JCJLSAKTUMGNQE-APWUHUFXSA-N. The full InChI is InChI=1S/C32H38N6O8.C32H36N6O8.C31H35BrN6O7.C31H34N6O9S/c2*1-3-4-13-45-27(41)16-22(32(43)44-2)30(37-31(42)28-23(17-39)21-7-5-6-8-24(21)35-28)36-26(40)15-20-14-25(38-46-20)18-9-11-19(12-10-18)29(33)34;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;1-3-4-13-45-25(39)16-21(31(41)44-2)29(36-30(40)26-27(47(42)43)20-7-5-6-8-22(20)34-26)35-24(38)15-19-14-23(37-46-19)17-9-11-18(12-10-17)28(32)33/h5-12,20,22,30,35,39H,3-4,13-17H2,1-2H3,(H3,33,34)(H,36,40)(H,37,42);5-12,17,20,22,30,35H,3-4,13-16H2,1-2H3,(H3,33,34)(H,36,40)(H,37,42);5-12,19,21,29,35H,3-4,13-16H2,1-2H3,(H3,33,34)(H,36,39)(H,37,41);5-12,19,21,29H,3-4,13-16H2,1-2H3,(H3,32,33)(H,35,38)(H,36,40)/t2*20?,22?,30-;2*19?,21?,29-/m1111/s1.

What are the key properties of 4-O-butyl 1-O-methyl 2-[(R)-[(3-bromo-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-formyl-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-(hydroxymethyl)-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-sulfonylindole-2-carbonyl)amino]methyl]butanedioate?

4-O-butyl 1-O-methyl 2-[(R)-[(3-bromo-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-formyl-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-(hydroxymethyl)-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-sulfonylindole-2-carbonyl)amino]methyl]butanedioate has a molecular weight of 2617.64 g/mol, XLogP of 9.38, 58 rotatable bonds, 20 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-butyl 1-O-methyl 2-[(R)-[(3-bromo-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-formyl-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-(hydroxymethyl)-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-sulfonylindole-2-carbonyl)amino]methyl]butanedioate is sourced from PubChem (CID 163670834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).