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

C31H35FN6O7 — CID 163556782

About 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-fluoro-1H-indole-2-carbonyl)amino]methyl]butanedioate (PubChem CID 163556782) has the molecular formula C31H35FN6O7 and a molecular weight of 622.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163556782
• Molecular Formula: C31H35FN6O7
• Molecular Weight: 622.65 g/mol
• Exact Mass: 622.26
• IUPAC Name: 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
• SMILES: [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
• InChI: InChI=1S/C31H35FN6O7/c1-3-4-13-44-25(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/h5-12,19,21,29,35H,3-4,13-16H2,1-2H3,(H3,33,34)(H,36,39)(H,37,41)/t19?,21?,29-/m1/s1
• InChIKey: FUWKBPGFJANLKH-VOLFVVBRSA-N
• XLogP: 2.87
• TPSA: 198.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 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?

The IUPAC name of 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 (CID 163556782) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [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.

What is the InChIKey of 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?

The InChIKey is FUWKBPGFJANLKH-VOLFVVBRSA-N. The full InChI is InChI=1S/C31H35FN6O7/c1-3-4-13-44-25(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/h5-12,19,21,29,35H,3-4,13-16H2,1-2H3,(H3,33,34)(H,36,39)(H,37,41)/t19?,21?,29-/m1/s1.

What are the key properties of 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-fluoro-1H-indole-2-carbonyl)amino]methyl]butanedioate has a molecular weight of 622.65 g/mol, XLogP of 2.87, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163556782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).