(2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-ylidene]-3-methylbutanamide

C53H74N8O7 — CID 162762654

About (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-ylidene]-3-methylbutanamide

(2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-ylidene]-3-methylbutanamide (PubChem CID 162762654) has the molecular formula C53H74N8O7 and a molecular weight of 935.22 g/mol. Its IUPAC name is (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-ylidene]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-ylidene]-3-methylbutanamide
• PubChem CID: 162762654
• Molecular Formula: C53H74N8O7
• Molecular Weight: 935.22 g/mol
• Exact Mass: 934.57
• IUPAC Name: (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-ylidene]-3-methylbutanamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)N1CCC[C@@H](C/C(=N\C(=O)[C@@H](COC3CN(C(=O)C#CC(C)(C)N(C)C)C3)C(C)C)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1
• InChI: InChI=1S/C53H74N8O7/c1-12-60-45-20-19-37-27-40(45)41(48(60)39-17-13-23-54-47(39)35(4)66-11)28-52(5,6)33-68-51(65)43-18-15-25-61(56-43)50(64)44(26-36-16-14-24-58(37)29-36)55-49(63)42(34(2)3)32-67-38-30-59(31-38)46(62)21-22-53(7,8)57(9)10/h13,17,19-20,23,27,34-36,38,42-43,56H,12,14-16,18,24-26,28-33H2,1-11H3/b55-44+/t35-,36-,42-,43-/m0/s1
• InChIKey: JGGZPPDUAXPPKT-MEILMBMMSA-N
• XLogP: 6.47
• TPSA: 151.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.22
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-ylidene]-3-methylbutanamide?

The IUPAC name of (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-ylidene]-3-methylbutanamide (CID 162762654) is (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-ylidene]-3-methylbutanamide.

What is the SMILES notation for (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-ylidene]-3-methylbutanamide?

The canonical SMILES for (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-ylidene]-3-methylbutanamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)N1CCC[C@@H](C/C(=N\C(=O)[C@@H](COC3CN(C(=O)C#CC(C)(C)N(C)C)C3)C(C)C)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1.

What is the InChIKey of (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-ylidene]-3-methylbutanamide?

The InChIKey is JGGZPPDUAXPPKT-MEILMBMMSA-N. The full InChI is InChI=1S/C53H74N8O7/c1-12-60-45-20-19-37-27-40(45)41(48(60)39-17-13-23-54-47(39)35(4)66-11)28-52(5,6)33-68-51(65)43-18-15-25-61(56-43)50(64)44(26-36-16-14-24-58(37)29-36)55-49(63)42(34(2)3)32-67-38-30-59(31-38)46(62)21-22-53(7,8)57(9)10/h13,17,19-20,23,27,34-36,38,42-43,56H,12,14-16,18,24-26,28-33H2,1-11H3/b55-44+/t35-,36-,42-,43-/m0/s1.

What are the key properties of (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-ylidene]-3-methylbutanamide?

(2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-ylidene]-3-methylbutanamide has a molecular weight of 935.22 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-ylidene]-3-methylbutanamide is sourced from PubChem (CID 162762654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).