3-hydroxy-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate

C30H37N7O8 — CID 153402545

About 3-hydroxy-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate

3-hydroxy-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate (PubChem CID 153402545) has the molecular formula C30H37N7O8 and a molecular weight of 623.67 g/mol. Its IUPAC name is 3-hydroxy-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: 3-hydroxy-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
• PubChem CID: 153402545
• Molecular Formula: C30H37N7O8
• Molecular Weight: 623.67 g/mol
• Exact Mass: 623.27
• IUPAC Name: 3-hydroxy-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
• SMILES: NC(=O)c1[nH]c2ccccc2c1O.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)OCCCC)C(=O)OC)C2)cc1
• InChI: InChI=1S/C21H29N5O6.C9H8N2O2/c1-3-4-9-31-21(29)25-17(20(28)30-2)12-24-18(27)11-15-10-16(26-32-15)13-5-7-14(8-6-13)19(22)23;10-9(13)7-8(12)5-3-1-2-4-6(5)11-7/h5-8,15,17H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29);1-4,11-12H,(H2,10,13)
• InChIKey: WJZGAMSXSZOKSZ-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 244.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.67
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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 3-hydroxy-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?

The IUPAC name of 3-hydroxy-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate (CID 153402545) is 3-hydroxy-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate.

What is the SMILES notation for 3-hydroxy-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?

The canonical SMILES for 3-hydroxy-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate is NC(=O)c1[nH]c2ccccc2c1O.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)OCCCC)C(=O)OC)C2)cc1.

What is the InChIKey of 3-hydroxy-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?

The InChIKey is WJZGAMSXSZOKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O6.C9H8N2O2/c1-3-4-9-31-21(29)25-17(20(28)30-2)12-24-18(27)11-15-10-16(26-32-15)13-5-7-14(8-6-13)19(22)23;10-9(13)7-8(12)5-3-1-2-4-6(5)11-7/h5-8,15,17H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29);1-4,11-12H,(H2,10,13).

What are the key properties of 3-hydroxy-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?

3-hydroxy-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate has a molecular weight of 623.67 g/mol, XLogP of 2.01, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-1H-indole-2-carboxamide;methyl 2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate is sourced from PubChem (CID 153402545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).