(2R)-N-cyclopropyl-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-fluoro-21-[2-[(1S)-1-hydroxyethyl]-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-methylbutanamide

C56H72FN7O7 — CID 167202196

About (2R)-N-cyclopropyl-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-fluoro-21-[2-[(1S)-1-hydroxyethyl]-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-methylbutanamide

(2R)-N-cyclopropyl-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-fluoro-21-[2-[(1S)-1-hydroxyethyl]-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-methylbutanamide (PubChem CID 167202196) has the molecular formula C56H72FN7O7 and a molecular weight of 974.23 g/mol. Its IUPAC name is (2R)-N-cyclopropyl-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-fluoro-21-[2-[(1S)-1-hydroxyethyl]-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-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopropyl-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-fluoro-21-[2-[(1S)-1-hydroxyethyl]-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-methylbutanamide
• PubChem CID: 167202196
• Molecular Formula: C56H72FN7O7
• Molecular Weight: 974.23 g/mol
• Exact Mass: 973.55
• IUPAC Name: (2R)-N-cyclopropyl-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-fluoro-21-[2-[(1S)-1-hydroxyethyl]-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-methylbutanamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)O)c2c3cc(ccc31)-c1cc(F)cc(c1)C[C@H](N(C(=O)[C@@H](COC1CN(C(=O)C#CC(C)(C)N(C)C)C1)C(C)C)C1CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C56H72FN7O7/c1-11-62-47-19-16-37-28-43(47)44(51(62)42-14-12-22-58-50(42)35(4)65)29-55(5,6)33-71-54(69)46-15-13-23-63(59-46)53(68)48(26-36-24-38(37)27-39(57)25-36)64(40-17-18-40)52(67)45(34(2)3)32-70-41-30-61(31-41)49(66)20-21-56(7,8)60(9)10/h12,14,16,19,22,24-25,27-28,34-35,40-41,45-46,48,59,65H,11,13,15,17-18,23,26,29-33H2,1-10H3/t35-,45-,46-,48-/m0/s1
• InChIKey: SLYAMZNZPLQAEM-VTXZUVIZSA-N
• XLogP: 6.95
• TPSA: 149.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.23
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopropyl-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-fluoro-21-[2-[(1S)-1-hydroxyethyl]-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-methylbutanamide?

The IUPAC name of (2R)-N-cyclopropyl-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-fluoro-21-[2-[(1S)-1-hydroxyethyl]-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-methylbutanamide (CID 167202196) is (2R)-N-cyclopropyl-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-fluoro-21-[2-[(1S)-1-hydroxyethyl]-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-methylbutanamide.

What is the SMILES notation for (2R)-N-cyclopropyl-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-fluoro-21-[2-[(1S)-1-hydroxyethyl]-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-methylbutanamide?

The canonical SMILES for (2R)-N-cyclopropyl-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-fluoro-21-[2-[(1S)-1-hydroxyethyl]-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-methylbutanamide is CCn1c(-c2cccnc2[C@H](C)O)c2c3cc(ccc31)-c1cc(F)cc(c1)C[C@H](N(C(=O)[C@@H](COC1CN(C(=O)C#CC(C)(C)N(C)C)C1)C(C)C)C1CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2R)-N-cyclopropyl-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-fluoro-21-[2-[(1S)-1-hydroxyethyl]-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-methylbutanamide?

The InChIKey is SLYAMZNZPLQAEM-VTXZUVIZSA-N. The full InChI is InChI=1S/C56H72FN7O7/c1-11-62-47-19-16-37-28-43(47)44(51(62)42-14-12-22-58-50(42)35(4)65)29-55(5,6)33-71-54(69)46-15-13-23-63(59-46)53(68)48(26-36-24-38(37)27-39(57)25-36)64(40-17-18-40)52(67)45(34(2)3)32-70-41-30-61(31-41)49(66)20-21-56(7,8)60(9)10/h12,14,16,19,22,24-25,27-28,34-35,40-41,45-46,48,59,65H,11,13,15,17-18,23,26,29-33H2,1-10H3/t35-,45-,46-,48-/m0/s1.

What are the key properties of (2R)-N-cyclopropyl-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-fluoro-21-[2-[(1S)-1-hydroxyethyl]-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-methylbutanamide?

(2R)-N-cyclopropyl-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-fluoro-21-[2-[(1S)-1-hydroxyethyl]-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-methylbutanamide has a molecular weight of 974.23 g/mol, XLogP of 6.95, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopropyl-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-fluoro-21-[2-[(1S)-1-hydroxyethyl]-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-methylbutanamide is sourced from PubChem (CID 167202196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).