(4aR,7aS)-N-[(2S)-1-[[(14R)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28,29-tetraza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

C52H64F5N10O8+ — CID 162762554

About (4aR,7aS)-N-[(2S)-1-[[(14R)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28,29-tetraza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

(4aR,7aS)-N-[(2S)-1-[[(14R)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28,29-tetraza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 162762554) has the molecular formula C52H64F5N10O8+ and a molecular weight of 1052.14 g/mol. Its IUPAC name is (4aR,7aS)-N-[(2S)-1-[[(14R)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28,29-tetraza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

Molecular Properties

• Compound Name: (4aR,7aS)-N-[(2S)-1-[[(14R)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28,29-tetraza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
• PubChem CID: 162762554
• Molecular Formula: C52H64F5N10O8+
• Molecular Weight: 1052.14 g/mol
• Exact Mass: 1051.48
• IUPAC Name: (4aR,7aS)-N-[(2S)-1-[[(14R)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28,29-tetraza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
• SMILES: C=CC(=O)N1CCO[C@H]2CN(C(=O)N(C)[C@H](C(=O)NC3Cc4cc(C(F)F)cc(n4)-c4ccc5c(c4)c(c(-c4cccnc4[C@H](C)OC)n5CC(F)(F)F)CC(C)(C)CO[N+](=O)[C@@H]4CCCN(N4)C3=O)C(C)C)C[C@H]21
• InChI: InChI=1S/C52H63F5N10O8/c1-9-43(68)64-18-19-74-41-26-63(25-40(41)64)50(71)62(7)45(29(2)3)48(69)60-38-23-33-20-32(47(53)54)22-37(59-33)31-14-15-39-35(21-31)36(24-51(5,6)28-75-67(72)42-13-11-17-66(61-42)49(38)70)46(65(39)27-52(55,56)57)34-12-10-16-58-44(34)30(4)73-8/h9-10,12,14-16,20-22,29-30,38,40-42,45,47,61H,1,11,13,17-19,23-28H2,2-8H3/p+1/t30-,38?,40+,41-,42+,45-/m0/s1
• InChIKey: UWDBWCUFHBRLFP-UQXSXKDUSA-O
• XLogP: 6.92
• TPSA: 183.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.14
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
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 (4aR,7aS)-N-[(2S)-1-[[(14R)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28,29-tetraza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?

The IUPAC name of (4aR,7aS)-N-[(2S)-1-[[(14R)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28,29-tetraza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 162762554) is (4aR,7aS)-N-[(2S)-1-[[(14R)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28,29-tetraza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

What is the SMILES notation for (4aR,7aS)-N-[(2S)-1-[[(14R)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28,29-tetraza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?

The canonical SMILES for (4aR,7aS)-N-[(2S)-1-[[(14R)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28,29-tetraza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is C=CC(=O)N1CCO[C@H]2CN(C(=O)N(C)[C@H](C(=O)NC3Cc4cc(C(F)F)cc(n4)-c4ccc5c(c4)c(c(-c4cccnc4[C@H](C)OC)n5CC(F)(F)F)CC(C)(C)CO[N+](=O)[C@@H]4CCCN(N4)C3=O)C(C)C)C[C@H]21.

What is the InChIKey of (4aR,7aS)-N-[(2S)-1-[[(14R)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28,29-tetraza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?

The InChIKey is UWDBWCUFHBRLFP-UQXSXKDUSA-O. The full InChI is InChI=1S/C52H63F5N10O8/c1-9-43(68)64-18-19-74-41-26-63(25-40(41)64)50(71)62(7)45(29(2)3)48(69)60-38-23-33-20-32(47(53)54)22-37(59-33)31-14-15-39-35(21-31)36(24-51(5,6)28-75-67(72)42-13-11-17-66(61-42)49(38)70)46(65(39)27-52(55,56)57)34-12-10-16-58-44(34)30(4)73-8/h9-10,12,14-16,20-22,29-30,38,40-42,45,47,61H,1,11,13,17-19,23-28H2,2-8H3/p+1/t30-,38?,40+,41-,42+,45-/m0/s1.

What are the key properties of (4aR,7aS)-N-[(2S)-1-[[(14R)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28,29-tetraza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?

(4aR,7aS)-N-[(2S)-1-[[(14R)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28,29-tetraza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 1052.14 g/mol, XLogP of 6.92, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7aS)-N-[(2S)-1-[[(14R)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28,29-tetraza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 162762554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).