2-cyano-N-[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclobutane-1-carboxamide

C43H50N6O6 — CID 165407473

About 2-cyano-N-[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclobutane-1-carboxamide

2-cyano-N-[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclobutane-1-carboxamide (PubChem CID 165407473) has the molecular formula C43H50N6O6 and a molecular weight of 746.91 g/mol. Its IUPAC name is 2-cyano-N-[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 2-cyano-N-[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclobutane-1-carboxamide
• PubChem CID: 165407473
• Molecular Formula: C43H50N6O6
• Molecular Weight: 746.91 g/mol
• Exact Mass: 746.38
• IUPAC Name: 2-cyano-N-[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclobutane-1-carboxamide
• SMILES: CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(NC(=O)C1CCC1C#N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C43H50N6O6/c1-6-48-37-14-12-27-21-33(37)34(39(48)32-9-7-15-45-38(32)25(2)54-5)22-43(3,4)24-55-42(53)35-10-8-16-49(47-35)41(52)36(19-26-17-29(27)20-30(50)18-26)46-40(51)31-13-11-28(31)23-44/h7,9,12,14-15,17-18,20-21,25,28,31,35-36,47,50H,6,8,10-11,13,16,19,22,24H2,1-5H3,(H,46,51)/t25?,28?,31?,35-,36?/m0/s1
• InChIKey: OMXVJVDJGZCUPX-VITRELQVSA-N
• XLogP: 6.00
• TPSA: 158.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.91
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclobutane-1-carboxamide?

The IUPAC name of 2-cyano-N-[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclobutane-1-carboxamide (CID 165407473) is 2-cyano-N-[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclobutane-1-carboxamide.

What is the SMILES notation for 2-cyano-N-[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclobutane-1-carboxamide?

The canonical SMILES for 2-cyano-N-[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclobutane-1-carboxamide is CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(NC(=O)C1CCC1C#N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 2-cyano-N-[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclobutane-1-carboxamide?

The InChIKey is OMXVJVDJGZCUPX-VITRELQVSA-N. The full InChI is InChI=1S/C43H50N6O6/c1-6-48-37-14-12-27-21-33(37)34(39(48)32-9-7-15-45-38(32)25(2)54-5)22-43(3,4)24-55-42(53)35-10-8-16-49(47-35)41(52)36(19-26-17-29(27)20-30(50)18-26)46-40(51)31-13-11-28(31)23-44/h7,9,12,14-15,17-18,20-21,25,28,31,35-36,47,50H,6,8,10-11,13,16,19,22,24H2,1-5H3,(H,46,51)/t25?,28?,31?,35-,36?/m0/s1.

What are the key properties of 2-cyano-N-[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclobutane-1-carboxamide?

2-cyano-N-[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclobutane-1-carboxamide has a molecular weight of 746.91 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 165407473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).