(2R)-N-[(8S,14S)-22-ethyl-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]-3-methyl-2-[[1-methyl-5-(prop-2-enoylamino)imidazol-2-yl]oxymethyl]butanamide

C50H62N8O7 — CID 167844872

About (2R)-N-[(8S,14S)-22-ethyl-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]-3-methyl-2-[[1-methyl-5-(prop-2-enoylamino)imidazol-2-yl]oxymethyl]butanamide

(2R)-N-[(8S,14S)-22-ethyl-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]-3-methyl-2-[[1-methyl-5-(prop-2-enoylamino)imidazol-2-yl]oxymethyl]butanamide (PubChem CID 167844872) has the molecular formula C50H62N8O7 and a molecular weight of 887.10 g/mol. Its IUPAC name is (2R)-N-[(8S,14S)-22-ethyl-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]-3-methyl-2-[[1-methyl-5-(prop-2-enoylamino)imidazol-2-yl]oxymethyl]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(8S,14S)-22-ethyl-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]-3-methyl-2-[[1-methyl-5-(prop-2-enoylamino)imidazol-2-yl]oxymethyl]butanamide
• PubChem CID: 167844872
• Molecular Formula: C50H62N8O7
• Molecular Weight: 887.10 g/mol
• Exact Mass: 886.47
• IUPAC Name: (2R)-N-[(8S,14S)-22-ethyl-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]-3-methyl-2-[[1-methyl-5-(prop-2-enoylamino)imidazol-2-yl]oxymethyl]butanamide
• SMILES: C=CC(=O)Nc1cnc(OC[C@H](C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3C(C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)n1C
• InChI: InChI=1S/C50H62N8O7/c1-10-43(59)54-42-27-52-49(56(42)8)64-28-38(30(3)4)46(60)53-40-24-32-15-12-16-33(23-32)34-19-20-41-36(25-34)37(45(57(41)11-2)35-17-13-21-51-44(35)31(5)63-9)26-50(6,7)29-65-48(62)39-18-14-22-58(55-39)47(40)61/h10,12-13,15-17,19-21,23,25,27,30-31,38-40,55H,1,11,14,18,22,24,26,28-29H2,2-9H3,(H,53,60)(H,54,59)/t31?,38-,39-,40-/m0/s1
• InChIKey: CEOUTKRQJIXAAE-CMRSCTGYSA-N
• XLogP: 6.96
• TPSA: 170.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.10
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(8S,14S)-22-ethyl-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]-3-methyl-2-[[1-methyl-5-(prop-2-enoylamino)imidazol-2-yl]oxymethyl]butanamide?

The IUPAC name of (2R)-N-[(8S,14S)-22-ethyl-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]-3-methyl-2-[[1-methyl-5-(prop-2-enoylamino)imidazol-2-yl]oxymethyl]butanamide (CID 167844872) is (2R)-N-[(8S,14S)-22-ethyl-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]-3-methyl-2-[[1-methyl-5-(prop-2-enoylamino)imidazol-2-yl]oxymethyl]butanamide.

What is the SMILES notation for (2R)-N-[(8S,14S)-22-ethyl-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]-3-methyl-2-[[1-methyl-5-(prop-2-enoylamino)imidazol-2-yl]oxymethyl]butanamide?

The canonical SMILES for (2R)-N-[(8S,14S)-22-ethyl-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]-3-methyl-2-[[1-methyl-5-(prop-2-enoylamino)imidazol-2-yl]oxymethyl]butanamide is C=CC(=O)Nc1cnc(OC[C@H](C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3C(C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)n1C.

What is the InChIKey of (2R)-N-[(8S,14S)-22-ethyl-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]-3-methyl-2-[[1-methyl-5-(prop-2-enoylamino)imidazol-2-yl]oxymethyl]butanamide?

The InChIKey is CEOUTKRQJIXAAE-CMRSCTGYSA-N. The full InChI is InChI=1S/C50H62N8O7/c1-10-43(59)54-42-27-52-49(56(42)8)64-28-38(30(3)4)46(60)53-40-24-32-15-12-16-33(23-32)34-19-20-41-36(25-34)37(45(57(41)11-2)35-17-13-21-51-44(35)31(5)63-9)26-50(6,7)29-65-48(62)39-18-14-22-58(55-39)47(40)61/h10,12-13,15-17,19-21,23,25,27,30-31,38-40,55H,1,11,14,18,22,24,26,28-29H2,2-9H3,(H,53,60)(H,54,59)/t31?,38-,39-,40-/m0/s1.

What are the key properties of (2R)-N-[(8S,14S)-22-ethyl-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]-3-methyl-2-[[1-methyl-5-(prop-2-enoylamino)imidazol-2-yl]oxymethyl]butanamide?

(2R)-N-[(8S,14S)-22-ethyl-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]-3-methyl-2-[[1-methyl-5-(prop-2-enoylamino)imidazol-2-yl]oxymethyl]butanamide has a molecular weight of 887.10 g/mol, XLogP of 6.96, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(8S,14S)-22-ethyl-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]-3-methyl-2-[[1-methyl-5-(prop-2-enoylamino)imidazol-2-yl]oxymethyl]butanamide is sourced from PubChem (CID 167844872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).