[17-(benzylcarbamoyl)-7-[3-(cyclopropanecarbonylamino)phenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate

C43H46N4O6 — CID 123256207

About [17-(benzylcarbamoyl)-7-[3-(cyclopropanecarbonylamino)phenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate

[17-(benzylcarbamoyl)-7-[3-(cyclopropanecarbonylamino)phenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate (PubChem CID 123256207) has the molecular formula C43H46N4O6 and a molecular weight of 714.86 g/mol. Its IUPAC name is [17-(benzylcarbamoyl)-7-[3-(cyclopropanecarbonylamino)phenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [17-(benzylcarbamoyl)-7-[3-(cyclopropanecarbonylamino)phenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
• PubChem CID: 123256207
• Molecular Formula: C43H46N4O6
• Molecular Weight: 714.86 g/mol
• Exact Mass: 714.34
• IUPAC Name: [17-(benzylcarbamoyl)-7-[3-(cyclopropanecarbonylamino)phenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
• SMILES: CC12Cc3cnn(-c4cccc(NC(=O)C5CC5)c4)c3C=C1CCC1C2C(O)CC2(C)C1CCC2(OC(=O)c1ccco1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C43H46N4O6/c1-41-22-28-25-45-47(31-11-6-10-30(21-31)46-38(49)27-13-14-27)34(28)20-29(41)15-16-32-33-17-18-43(42(33,2)23-35(48)37(32)41,53-39(50)36-12-7-19-52-36)40(51)44-24-26-8-4-3-5-9-26/h3-12,19-21,25,27,32-33,35,37,48H,13-18,22-24H2,1-2H3,(H,44,51)(H,46,49)
• InChIKey: JYAIQMJUCGOZNN-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 135.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.86
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [17-(benzylcarbamoyl)-7-[3-(cyclopropanecarbonylamino)phenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?

The IUPAC name of [17-(benzylcarbamoyl)-7-[3-(cyclopropanecarbonylamino)phenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate (CID 123256207) is [17-(benzylcarbamoyl)-7-[3-(cyclopropanecarbonylamino)phenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate.

What is the SMILES notation for [17-(benzylcarbamoyl)-7-[3-(cyclopropanecarbonylamino)phenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?

The canonical SMILES for [17-(benzylcarbamoyl)-7-[3-(cyclopropanecarbonylamino)phenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate is CC12Cc3cnn(-c4cccc(NC(=O)C5CC5)c4)c3C=C1CCC1C2C(O)CC2(C)C1CCC2(OC(=O)c1ccco1)C(=O)NCc1ccccc1.

What is the InChIKey of [17-(benzylcarbamoyl)-7-[3-(cyclopropanecarbonylamino)phenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?

The InChIKey is JYAIQMJUCGOZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N4O6/c1-41-22-28-25-45-47(31-11-6-10-30(21-31)46-38(49)27-13-14-27)34(28)20-29(41)15-16-32-33-17-18-43(42(33,2)23-35(48)37(32)41,53-39(50)36-12-7-19-52-36)40(51)44-24-26-8-4-3-5-9-26/h3-12,19-21,25,27,32-33,35,37,48H,13-18,22-24H2,1-2H3,(H,44,51)(H,46,49).

What are the key properties of [17-(benzylcarbamoyl)-7-[3-(cyclopropanecarbonylamino)phenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?

[17-(benzylcarbamoyl)-7-[3-(cyclopropanecarbonylamino)phenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate has a molecular weight of 714.86 g/mol, XLogP of 6.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(benzylcarbamoyl)-7-[3-(cyclopropanecarbonylamino)phenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate is sourced from PubChem (CID 123256207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).