(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-methyl-N-[2-(pentanoylamino)phenyl]carbamate

C33H32N4O7 — CID 91559561

About (21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-methyl-N-[2-(pentanoylamino)phenyl]carbamate

(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-methyl-N-[2-(pentanoylamino)phenyl]carbamate (PubChem CID 91559561) has the molecular formula C33H32N4O7 and a molecular weight of 596.64 g/mol. Its IUPAC name is (21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-methyl-N-[2-(pentanoylamino)phenyl]carbamate.

Molecular Properties

• Compound Name: (21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-methyl-N-[2-(pentanoylamino)phenyl]carbamate
• PubChem CID: 91559561
• Molecular Formula: C33H32N4O7
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.23
• IUPAC Name: (21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-methyl-N-[2-(pentanoylamino)phenyl]carbamate
• SMILES: CCCCC(=O)Nc1ccccc1N(C)C(=O)Oc1cc2c(=O)n(CC)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
• InChI: InChI=1S/C33H32N4O7/c1-5-7-12-30(38)35-23-10-8-9-11-25(23)36(3)33(40)44-29-14-20-19(13-26(29)41-4)22-17-34-24-16-28-27(42-18-43-28)15-21(24)31(22)37(6-2)32(20)39/h8-11,13-17H,5-7,12,18H2,1-4H3,(H,35,38)
• InChIKey: JQFRCZUOENUBGV-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 121.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-methyl-N-[2-(pentanoylamino)phenyl]carbamate?

The IUPAC name of (21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-methyl-N-[2-(pentanoylamino)phenyl]carbamate (CID 91559561) is (21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-methyl-N-[2-(pentanoylamino)phenyl]carbamate.

What is the SMILES notation for (21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-methyl-N-[2-(pentanoylamino)phenyl]carbamate?

The canonical SMILES for (21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-methyl-N-[2-(pentanoylamino)phenyl]carbamate is CCCCC(=O)Nc1ccccc1N(C)C(=O)Oc1cc2c(=O)n(CC)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.

What is the InChIKey of (21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-methyl-N-[2-(pentanoylamino)phenyl]carbamate?

The InChIKey is JQFRCZUOENUBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O7/c1-5-7-12-30(38)35-23-10-8-9-11-25(23)36(3)33(40)44-29-14-20-19(13-26(29)41-4)22-17-34-24-16-28-27(42-18-43-28)15-21(24)31(22)37(6-2)32(20)39/h8-11,13-17H,5-7,12,18H2,1-4H3,(H,35,38).

What are the key properties of (21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-methyl-N-[2-(pentanoylamino)phenyl]carbamate?

(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-methyl-N-[2-(pentanoylamino)phenyl]carbamate has a molecular weight of 596.64 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-methyl-N-[2-(pentanoylamino)phenyl]carbamate is sourced from PubChem (CID 91559561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).