(1R,2S,3R)-N-[(2R)-2-[(6S,13S)-20-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]cyclopropyl]-2-methyl-3-propan-2-ylcyclopropane-1-carboxamide

C58H79F2N7O8S — CID 162763601

About (1R,2S,3R)-N-[(2R)-2-[(6S,13S)-20-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]cyclopropyl]-2-methyl-3-propan-2-ylcyclopropane-1-carboxamide

(1R,2S,3R)-N-[(2R)-2-[(6S,13S)-20-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]cyclopropyl]-2-methyl-3-propan-2-ylcyclopropane-1-carboxamide (PubChem CID 162763601) has the molecular formula C58H79F2N7O8S and a molecular weight of 1072.37 g/mol. Its IUPAC name is (1R,2S,3R)-N-[(2R)-2-[(6S,13S)-20-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]cyclopropyl]-2-methyl-3-propan-2-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3R)-N-[(2R)-2-[(6S,13S)-20-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]cyclopropyl]-2-methyl-3-propan-2-ylcyclopropane-1-carboxamide
• PubChem CID: 162763601
• Molecular Formula: C58H79F2N7O8S
• Molecular Weight: 1072.37 g/mol
• Exact Mass: 1071.57
• IUPAC Name: (1R,2S,3R)-N-[(2R)-2-[(6S,13S)-20-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]cyclopropyl]-2-methyl-3-propan-2-ylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc([C@@H]2CCN3CCOCC3C2)cc1-c1c2c3cc(ccc3n1CCOC(C)C)-c1csc(n1)[C@@H](OCC(F)F)C([C@H]1CC1NC(=O)[C@@H]1[C@@H](C)[C@H]1C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C58H79F2N7O8S/c1-31(2)48-33(5)49(48)54(68)62-44-24-40(44)50-53(74-28-47(59)60)55-63-45(29-76-55)36-12-13-46-39(22-36)42(25-58(7,8)30-75-57(70)43-11-10-15-67(64-43)56(50)69)52(66(46)18-20-73-32(3)4)41-23-37(26-61-51(41)34(6)71-9)35-14-16-65-17-19-72-27-38(65)21-35/h12-13,22-23,26,29,31-35,38,40,43-44,47-50,53,64H,10-11,14-21,24-25,27-28,30H2,1-9H3,(H,62,68)/t33-,34-,35+,38?,40-,43-,44?,48+,49+,50?,53-/m0/s1
• InChIKey: OVXVFYFWNOGVPI-LHRQAEISSA-N
• XLogP: 9.14
• TPSA: 158.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.37
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-N-[(2R)-2-[(6S,13S)-20-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]cyclopropyl]-2-methyl-3-propan-2-ylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2S,3R)-N-[(2R)-2-[(6S,13S)-20-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]cyclopropyl]-2-methyl-3-propan-2-ylcyclopropane-1-carboxamide (CID 162763601) is (1R,2S,3R)-N-[(2R)-2-[(6S,13S)-20-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]cyclopropyl]-2-methyl-3-propan-2-ylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S,3R)-N-[(2R)-2-[(6S,13S)-20-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]cyclopropyl]-2-methyl-3-propan-2-ylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S,3R)-N-[(2R)-2-[(6S,13S)-20-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]cyclopropyl]-2-methyl-3-propan-2-ylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncc([C@@H]2CCN3CCOCC3C2)cc1-c1c2c3cc(ccc3n1CCOC(C)C)-c1csc(n1)[C@@H](OCC(F)F)C([C@H]1CC1NC(=O)[C@@H]1[C@@H](C)[C@H]1C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (1R,2S,3R)-N-[(2R)-2-[(6S,13S)-20-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]cyclopropyl]-2-methyl-3-propan-2-ylcyclopropane-1-carboxamide?

The InChIKey is OVXVFYFWNOGVPI-LHRQAEISSA-N. The full InChI is InChI=1S/C58H79F2N7O8S/c1-31(2)48-33(5)49(48)54(68)62-44-24-40(44)50-53(74-28-47(59)60)55-63-45(29-76-55)36-12-13-46-39(22-36)42(25-58(7,8)30-75-57(70)43-11-10-15-67(64-43)56(50)69)52(66(46)18-20-73-32(3)4)41-23-37(26-61-51(41)34(6)71-9)35-14-16-65-17-19-72-27-38(65)21-35/h12-13,22-23,26,29,31-35,38,40,43-44,47-50,53,64H,10-11,14-21,24-25,27-28,30H2,1-9H3,(H,62,68)/t33-,34-,35+,38?,40-,43-,44?,48+,49+,50?,53-/m0/s1.

What are the key properties of (1R,2S,3R)-N-[(2R)-2-[(6S,13S)-20-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]cyclopropyl]-2-methyl-3-propan-2-ylcyclopropane-1-carboxamide?

(1R,2S,3R)-N-[(2R)-2-[(6S,13S)-20-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]cyclopropyl]-2-methyl-3-propan-2-ylcyclopropane-1-carboxamide has a molecular weight of 1072.37 g/mol, XLogP of 9.14, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R)-N-[(2R)-2-[(6S,13S)-20-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]cyclopropyl]-2-methyl-3-propan-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 162763601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).