N-[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

C41H50N6O5S — CID 176804390

About N-[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

N-[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide (PubChem CID 176804390) has the molecular formula C41H50N6O5S and a molecular weight of 738.96 g/mol. Its IUPAC name is N-[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 176804390
• Molecular Formula: C41H50N6O5S
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.36
• IUPAC Name: N-[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide
• SMILES: CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1csc(n1)CC(NC(=O)C1C(C)C1C)C(=O)N1CC3CC3C(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C41H50N6O5S/c1-8-46-32-12-11-24-14-28(32)29(37(46)26-10-9-13-42-35(26)23(4)51-7)17-41(5,6)20-52-40(50)36-27-15-25(27)18-47(45-36)39(49)30(16-33-43-31(24)19-53-33)44-38(48)34-21(2)22(34)3/h9-14,19,21-23,25,27,30,34,36,45H,8,15-18,20H2,1-7H3,(H,44,48)
• InChIKey: CEZPBPRXZQDQRW-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The IUPAC name of N-[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide (CID 176804390) is N-[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for N-[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide is CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1csc(n1)CC(NC(=O)C1C(C)C1C)C(=O)N1CC3CC3C(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is CEZPBPRXZQDQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N6O5S/c1-8-46-32-12-11-24-14-28(32)29(37(46)26-10-9-13-42-35(26)23(4)51-7)17-41(5,6)20-52-40(50)36-27-15-25(27)18-47(45-36)39(49)30(16-33-43-31(24)19-53-33)44-38(48)34-21(2)22(34)3/h9-14,19,21-23,25,27,30,34,36,45H,8,15-18,20H2,1-7H3,(H,44,48).

What are the key properties of N-[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

N-[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 738.96 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 176804390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).