[1-(1-carbamimidoylpiperidin-4-yl)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] carbamate

C40H46N10O6 — CID 175105937

About [1-(1-carbamimidoylpiperidin-4-yl)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] carbamate

[1-(1-carbamimidoylpiperidin-4-yl)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] carbamate (PubChem CID 175105937) has the molecular formula C40H46N10O6 and a molecular weight of 762.87 g/mol. Its IUPAC name is [1-(1-carbamimidoylpiperidin-4-yl)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] carbamate.

Molecular Properties

• Compound Name: [1-(1-carbamimidoylpiperidin-4-yl)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] carbamate
• PubChem CID: 175105937
• Molecular Formula: C40H46N10O6
• Molecular Weight: 762.87 g/mol
• Exact Mass: 762.36
• IUPAC Name: [1-(1-carbamimidoylpiperidin-4-yl)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] carbamate
• SMILES: [H]/N=C(\N)N1CCC(C(OC(N)=O)C(=O)NC(Cc2c(C)cc(O)cc2C)C(=O)NC(Cc2cnc[nH]2)c2nc(Cc3ccc(-c4ccccc4)cc3)no2)CC1
• InChI: InChI=1S/C40H46N10O6/c1-23-16-30(51)17-24(2)31(23)20-32(46-37(53)35(55-40(43)54)28-12-14-50(15-13-28)39(41)42)36(52)47-33(19-29-21-44-22-45-29)38-48-34(49-56-38)18-25-8-10-27(11-9-25)26-6-4-3-5-7-26/h3-11,16-17,21-22,28,32-33,35,51H,12-15,18-20H2,1-2H3,(H3,41,42)(H2,43,54)(H,44,45)(H,46,53)(H,47,52)
• InChIKey: SHWXPXOLUCOZBU-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 251.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.87
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(1-carbamimidoylpiperidin-4-yl)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] carbamate?

The IUPAC name of [1-(1-carbamimidoylpiperidin-4-yl)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] carbamate (CID 175105937) is [1-(1-carbamimidoylpiperidin-4-yl)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] carbamate.

What is the SMILES notation for [1-(1-carbamimidoylpiperidin-4-yl)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] carbamate?

The canonical SMILES for [1-(1-carbamimidoylpiperidin-4-yl)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] carbamate is [H]/N=C(\N)N1CCC(C(OC(N)=O)C(=O)NC(Cc2c(C)cc(O)cc2C)C(=O)NC(Cc2cnc[nH]2)c2nc(Cc3ccc(-c4ccccc4)cc3)no2)CC1.

What is the InChIKey of [1-(1-carbamimidoylpiperidin-4-yl)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] carbamate?

The InChIKey is SHWXPXOLUCOZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N10O6/c1-23-16-30(51)17-24(2)31(23)20-32(46-37(53)35(55-40(43)54)28-12-14-50(15-13-28)39(41)42)36(52)47-33(19-29-21-44-22-45-29)38-48-34(49-56-38)18-25-8-10-27(11-9-25)26-6-4-3-5-7-26/h3-11,16-17,21-22,28,32-33,35,51H,12-15,18-20H2,1-2H3,(H3,41,42)(H2,43,54)(H,44,45)(H,46,53)(H,47,52).

What are the key properties of [1-(1-carbamimidoylpiperidin-4-yl)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] carbamate?

[1-(1-carbamimidoylpiperidin-4-yl)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] carbamate has a molecular weight of 762.87 g/mol, XLogP of 3.57, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1-carbamimidoylpiperidin-4-yl)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] carbamate is sourced from PubChem (CID 175105937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).