(Z)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-2-(2-fluoropropan-2-yl)but-2-enamide

C44H54FN5O5 — CID 170075019

About (Z)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-2-(2-fluoropropan-2-yl)but-2-enamide

(Z)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-2-(2-fluoropropan-2-yl)but-2-enamide (PubChem CID 170075019) has the molecular formula C44H54FN5O5 and a molecular weight of 751.94 g/mol. Its IUPAC name is (Z)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-2-(2-fluoropropan-2-yl)but-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-2-(2-fluoropropan-2-yl)but-2-enamide
• PubChem CID: 170075019
• Molecular Formula: C44H54FN5O5
• Molecular Weight: 751.94 g/mol
• Exact Mass: 751.41
• IUPAC Name: (Z)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-2-(2-fluoropropan-2-yl)but-2-enamide
• SMILES: C/C=C(/C(=O)N[C@H]1Cc2cccc(c2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O)C(C)(C)F
• InChI: InChI=1S/C44H54FN5O5/c1-9-34(44(6,7)45)40(51)47-36-23-28-14-11-15-29(22-28)30-18-19-37-32(24-30)33(39(49(37)10-2)31-16-12-20-46-38(31)27(3)54-8)25-43(4,5)26-55-42(53)35-17-13-21-50(48-35)41(36)52/h9,11-12,14-16,18-20,22,24,27,35-36,48H,10,13,17,21,23,25-26H2,1-8H3,(H,47,51)/b34-9-/t27-,35-,36-/m0/s1
• InChIKey: UFJNERPZDQDYJF-LLCLNVFYSA-N
• XLogP: 7.44
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.94
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-2-(2-fluoropropan-2-yl)but-2-enamide?

The IUPAC name of (Z)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-2-(2-fluoropropan-2-yl)but-2-enamide (CID 170075019) is (Z)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-2-(2-fluoropropan-2-yl)but-2-enamide.

What is the SMILES notation for (Z)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-2-(2-fluoropropan-2-yl)but-2-enamide?

The canonical SMILES for (Z)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-2-(2-fluoropropan-2-yl)but-2-enamide is C/C=C(/C(=O)N[C@H]1Cc2cccc(c2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O)C(C)(C)F.

What is the InChIKey of (Z)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-2-(2-fluoropropan-2-yl)but-2-enamide?

The InChIKey is UFJNERPZDQDYJF-LLCLNVFYSA-N. The full InChI is InChI=1S/C44H54FN5O5/c1-9-34(44(6,7)45)40(51)47-36-23-28-14-11-15-29(22-28)30-18-19-37-32(24-30)33(39(49(37)10-2)31-16-12-20-46-38(31)27(3)54-8)25-43(4,5)26-55-42(53)35-17-13-21-50(48-35)41(36)52/h9,11-12,14-16,18-20,22,24,27,35-36,48H,10,13,17,21,23,25-26H2,1-8H3,(H,47,51)/b34-9-/t27-,35-,36-/m0/s1.

What are the key properties of (Z)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-2-(2-fluoropropan-2-yl)but-2-enamide?

(Z)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-2-(2-fluoropropan-2-yl)but-2-enamide has a molecular weight of 751.94 g/mol, XLogP of 7.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-2-(2-fluoropropan-2-yl)but-2-enamide is sourced from PubChem (CID 170075019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).