tert-butyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N,1-dimethylpiperidine-4-carboxamide;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylacetamide;methyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate

C104H107N13O26 — CID 157450660

About tert-butyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N,1-dimethylpiperidine-4-carboxamide;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylacetamide;methyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate

tert-butyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N,1-dimethylpiperidine-4-carboxamide;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylacetamide;methyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate (PubChem CID 157450660) has the molecular formula C104H107N13O26 and a molecular weight of 1955.06 g/mol. Its IUPAC name is tert-butyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N,1-dimethylpiperidine-4-carboxamide;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylacetamide;methyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N,1-dimethylpiperidine-4-carboxamide;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylacetamide;methyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate
• PubChem CID: 157450660
• Molecular Formula: C104H107N13O26
• Molecular Weight: 1955.06 g/mol
• Exact Mass: 1953.75
• IUPAC Name: tert-butyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N,1-dimethylpiperidine-4-carboxamide;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylacetamide;methyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate
• SMILES: COC(=O)N(C)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4.COc1cc2c(=O)n(CCN(C)C(=O)C3CCN(C)CC3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.COc1cc2c(=O)n(CCN(C)C(=O)OC(C)(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.COc1cc2c(=O)n(CCN(C)C(C)=O)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
• InChI: InChI=1S/C29H32N4O6.C27H29N3O7.C24H23N3O7.C24H23N3O6/c1-31-7-5-17(6-8-31)28(34)32(2)9-10-33-27-20-13-25-26(39-16-38-25)14-22(20)30-15-21(27)18-11-23(36-3)24(37-4)12-19(18)29(33)35;1-27(2,3)37-26(32)29(4)7-8-30-24-17-11-22-23(36-14-35-22)12-19(17)28-13-18(24)15-9-20(33-5)21(34-6)10-16(15)25(30)31;1-26(24(29)32-4)5-6-27-22-15-9-20-21(34-12-33-20)10-17(15)25-11-16(22)13-7-18(30-2)19(31-3)8-14(13)23(27)28;1-13(28)26(2)5-6-27-23-16-9-21-22(33-12-32-21)10-18(16)25-11-17(23)14-7-19(30-3)20(31-4)8-15(14)24(27)29/h11-15,17H,5-10,16H2,1-4H3;9-13H,7-8,14H2,1-6H3;7-11H,5-6,12H2,1-4H3;7-11H,5-6,12H2,1-4H3
• InChIKey: BSTKVVXQQWTLBI-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 390.18 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 21
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.06
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N,1-dimethylpiperidine-4-carboxamide;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylacetamide;methyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N,1-dimethylpiperidine-4-carboxamide;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylacetamide;methyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate (CID 157450660) is tert-butyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N,1-dimethylpiperidine-4-carboxamide;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylacetamide;methyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N,1-dimethylpiperidine-4-carboxamide;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylacetamide;methyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N,1-dimethylpiperidine-4-carboxamide;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylacetamide;methyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate is COC(=O)N(C)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4.COc1cc2c(=O)n(CCN(C)C(=O)C3CCN(C)CC3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.COc1cc2c(=O)n(CCN(C)C(=O)OC(C)(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.COc1cc2c(=O)n(CCN(C)C(C)=O)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.

What is the InChIKey of tert-butyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N,1-dimethylpiperidine-4-carboxamide;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylacetamide;methyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate?

The InChIKey is BSTKVVXQQWTLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6.C27H29N3O7.C24H23N3O7.C24H23N3O6/c1-31-7-5-17(6-8-31)28(34)32(2)9-10-33-27-20-13-25-26(39-16-38-25)14-22(20)30-15-21(27)18-11-23(36-3)24(37-4)12-19(18)29(33)35;1-27(2,3)37-26(32)29(4)7-8-30-24-17-11-22-23(36-14-35-22)12-19(17)28-13-18(24)15-9-20(33-5)21(34-6)10-16(15)25(30)31;1-26(24(29)32-4)5-6-27-22-15-9-20-21(34-12-33-20)10-17(15)25-11-16(22)13-7-18(30-2)19(31-3)8-14(13)23(27)28;1-13(28)26(2)5-6-27-23-16-9-21-22(33-12-32-21)10-18(16)25-11-17(23)14-7-19(30-3)20(31-4)8-15(14)24(27)29/h11-15,17H,5-10,16H2,1-4H3;9-13H,7-8,14H2,1-6H3;7-11H,5-6,12H2,1-4H3;7-11H,5-6,12H2,1-4H3.

What are the key properties of tert-butyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N,1-dimethylpiperidine-4-carboxamide;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylacetamide;methyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate?

tert-butyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N,1-dimethylpiperidine-4-carboxamide;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylacetamide;methyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate has a molecular weight of 1955.06 g/mol, XLogP of 13.64, 21 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N,1-dimethylpiperidine-4-carboxamide;N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylacetamide;methyl N-[2-(16,17-dimethoxy-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-21-yl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 157450660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).