(4aR,7aS)-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-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

C50H62F3N9O9 — CID 167335478

About (4aR,7aS)-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-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-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-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 167335478) has the molecular formula C50H62F3N9O9 and a molecular weight of 990.09 g/mol. Its IUPAC name is (4aR,7aS)-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-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-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-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: 167335478
• Molecular Formula: C50H62F3N9O9
• Molecular Weight: 990.09 g/mol
• Exact Mass: 989.46
• IUPAC Name: (4aR,7aS)-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-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)N[C@H]3Cc4coc(n4)-c4ccc5c(c4)c(c(-c4cccnc4[C@H](C)OC)n5CC(F)(F)F)CC(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C(C)C)C[C@H]21
• InChI: InChI=1S/C50H62F3N9O9/c1-9-40(63)60-18-19-69-39-24-59(23-38(39)60)48(67)58(7)42(28(2)3)44(64)56-36-21-31-25-70-45(55-31)30-14-15-37-33(20-30)34(22-49(5,6)27-71-47(66)35-13-11-17-62(57-35)46(36)65)43(61(37)26-50(51,52)53)32-12-10-16-54-41(32)29(4)68-8/h9-10,12,14-16,20,25,28-29,35-36,38-39,42,57H,1,11,13,17-19,21-24,26-27H2,2-8H3,(H,56,64)/t29-,35-,36-,38+,39-,42-/m0/s1
• InChIKey: BZLYMQQDEBZNKI-JEDDRQNDSA-N
• XLogP: 5.45
• TPSA: 193.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.09
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-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-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-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 167335478) is (4aR,7aS)-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-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-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-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-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-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)N[C@H]3Cc4coc(n4)-c4ccc5c(c4)c(c(-c4cccnc4[C@H](C)OC)n5CC(F)(F)F)CC(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C(C)C)C[C@H]21.

What is the InChIKey of (4aR,7aS)-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-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 BZLYMQQDEBZNKI-JEDDRQNDSA-N. The full InChI is InChI=1S/C50H62F3N9O9/c1-9-40(63)60-18-19-69-39-24-59(23-38(39)60)48(67)58(7)42(28(2)3)44(64)56-36-21-31-25-70-45(55-31)30-14-15-37-33(20-30)34(22-49(5,6)27-71-47(66)35-13-11-17-62(57-35)46(36)65)43(61(37)26-50(51,52)53)32-12-10-16-54-41(32)29(4)68-8/h9-10,12,14-16,20,25,28-29,35-36,38-39,42,57H,1,11,13,17-19,21-24,26-27H2,2-8H3,(H,56,64)/t29-,35-,36-,38+,39-,42-/m0/s1.

What are the key properties of (4aR,7aS)-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-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-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-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 990.09 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7aS)-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-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 167335478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).