(E)-N-[(8S,14S)-22-ethyl-21-[2-(methoxymethyl)-3-pyridinyl]-4,18,18-trimethyl-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-propan-2-ylbut-2-enamide

C44H55N5O5 — CID 170046196

About (E)-N-[(8S,14S)-22-ethyl-21-[2-(methoxymethyl)-3-pyridinyl]-4,18,18-trimethyl-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-propan-2-ylbut-2-enamide

(E)-N-[(8S,14S)-22-ethyl-21-[2-(methoxymethyl)-3-pyridinyl]-4,18,18-trimethyl-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-propan-2-ylbut-2-enamide (PubChem CID 170046196) has the molecular formula C44H55N5O5 and a molecular weight of 733.95 g/mol. Its IUPAC name is (E)-N-[(8S,14S)-22-ethyl-21-[2-(methoxymethyl)-3-pyridinyl]-4,18,18-trimethyl-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-propan-2-ylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(8S,14S)-22-ethyl-21-[2-(methoxymethyl)-3-pyridinyl]-4,18,18-trimethyl-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-propan-2-ylbut-2-enamide
• PubChem CID: 170046196
• Molecular Formula: C44H55N5O5
• Molecular Weight: 733.95 g/mol
• Exact Mass: 733.42
• IUPAC Name: (E)-N-[(8S,14S)-22-ethyl-21-[2-(methoxymethyl)-3-pyridinyl]-4,18,18-trimethyl-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-propan-2-ylbut-2-enamide
• SMILES: C/C=C(/C(=O)N[C@H]1Cc2cc(C)cc(c2)-c2ccc3c(c2)c(c(-c2cccnc2COC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O)C(C)C
• InChI: InChI=1S/C44H55N5O5/c1-9-32(27(3)4)41(50)46-37-22-29-19-28(5)20-31(21-29)30-15-16-39-34(23-30)35(40(48(39)10-2)33-13-11-17-45-38(33)25-53-8)24-44(6,7)26-54-43(52)36-14-12-18-49(47-36)42(37)51/h9,11,13,15-17,19-21,23,27,36-37,47H,10,12,14,18,22,24-26H2,1-8H3,(H,46,50)/b32-9+/t36-,37-/m0/s1
• InChIKey: KPYPQQPIEGFPKM-ZEEDFWBPSA-N
• XLogP: 7.10
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.95
LogP ≤ 5	7.10
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 (E)-N-[(8S,14S)-22-ethyl-21-[2-(methoxymethyl)-3-pyridinyl]-4,18,18-trimethyl-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-propan-2-ylbut-2-enamide?

The IUPAC name of (E)-N-[(8S,14S)-22-ethyl-21-[2-(methoxymethyl)-3-pyridinyl]-4,18,18-trimethyl-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-propan-2-ylbut-2-enamide (CID 170046196) is (E)-N-[(8S,14S)-22-ethyl-21-[2-(methoxymethyl)-3-pyridinyl]-4,18,18-trimethyl-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-propan-2-ylbut-2-enamide.

What is the SMILES notation for (E)-N-[(8S,14S)-22-ethyl-21-[2-(methoxymethyl)-3-pyridinyl]-4,18,18-trimethyl-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-propan-2-ylbut-2-enamide?

The canonical SMILES for (E)-N-[(8S,14S)-22-ethyl-21-[2-(methoxymethyl)-3-pyridinyl]-4,18,18-trimethyl-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-propan-2-ylbut-2-enamide is C/C=C(/C(=O)N[C@H]1Cc2cc(C)cc(c2)-c2ccc3c(c2)c(c(-c2cccnc2COC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O)C(C)C.

What is the InChIKey of (E)-N-[(8S,14S)-22-ethyl-21-[2-(methoxymethyl)-3-pyridinyl]-4,18,18-trimethyl-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-propan-2-ylbut-2-enamide?

The InChIKey is KPYPQQPIEGFPKM-ZEEDFWBPSA-N. The full InChI is InChI=1S/C44H55N5O5/c1-9-32(27(3)4)41(50)46-37-22-29-19-28(5)20-31(21-29)30-15-16-39-34(23-30)35(40(48(39)10-2)33-13-11-17-45-38(33)25-53-8)24-44(6,7)26-54-43(52)36-14-12-18-49(47-36)42(37)51/h9,11,13,15-17,19-21,23,27,36-37,47H,10,12,14,18,22,24-26H2,1-8H3,(H,46,50)/b32-9+/t36-,37-/m0/s1.

What are the key properties of (E)-N-[(8S,14S)-22-ethyl-21-[2-(methoxymethyl)-3-pyridinyl]-4,18,18-trimethyl-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-propan-2-ylbut-2-enamide?

(E)-N-[(8S,14S)-22-ethyl-21-[2-(methoxymethyl)-3-pyridinyl]-4,18,18-trimethyl-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-propan-2-ylbut-2-enamide has a molecular weight of 733.95 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(8S,14S)-22-ethyl-21-[2-(methoxymethyl)-3-pyridinyl]-4,18,18-trimethyl-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-propan-2-ylbut-2-enamide is sourced from PubChem (CID 170046196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).