cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(8R,9aS)-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]-2,3-dimethylcyclopropane-1-carboxamide

C53H71F2N7O8S — CID 164726255

About cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(8R,9aS)-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]-2,3-dimethylcyclopropane-1-carboxamide

cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(8R,9aS)-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]-2,3-dimethylcyclopropane-1-carboxamide (PubChem CID 164726255) has the molecular formula C53H71F2N7O8S and a molecular weight of 1004.25 g/mol. Its IUPAC name is cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(8R,9aS)-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]-2,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(8R,9aS)-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]-2,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 164726255
• Molecular Formula: C53H71F2N7O8S
• Molecular Weight: 1004.25 g/mol
• Exact Mass: 1003.51
• IUPAC Name: cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(8R,9aS)-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]-2,3-dimethylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc([C@@H]2CCN3CCOC[C@@H]3C2)cc1-c1c2c3cc(ccc3n1CCOC(C)C)-c1csc(n1)[C@@H](OCC(F)F)[C@H](NC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C53H71F2N7O8S/c1-29(2)68-19-17-61-42-12-11-34-21-37(42)39(47(61)38-22-35(24-56-45(38)32(5)66-8)33-13-15-60-16-18-67-25-36(60)20-33)23-53(6,7)28-70-52(65)40-10-9-14-62(59-40)51(64)46(58-49(63)44-30(3)31(44)4)48(69-26-43(54)55)50-57-41(34)27-71-50/h11-12,21-22,24,27,29-33,36,40,43-44,46,48,59H,9-10,13-20,23,25-26,28H2,1-8H3,(H,58,63)/t30-,31+,32-,33+,36-,40-,44?,46-,48-/m0/s1
• InChIKey: DMRHPARGRNSFDX-NCCTZUMDSA-N
• XLogP: 7.87
• TPSA: 158.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.25
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(8R,9aS)-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]-2,3-dimethylcyclopropane-1-carboxamide?

The IUPAC name of cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(8R,9aS)-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]-2,3-dimethylcyclopropane-1-carboxamide (CID 164726255) is cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(8R,9aS)-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]-2,3-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(8R,9aS)-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]-2,3-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(8R,9aS)-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]-2,3-dimethylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncc([C@@H]2CCN3CCOC[C@@H]3C2)cc1-c1c2c3cc(ccc3n1CCOC(C)C)-c1csc(n1)[C@@H](OCC(F)F)[C@H](NC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(8R,9aS)-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]-2,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is DMRHPARGRNSFDX-NCCTZUMDSA-N. The full InChI is InChI=1S/C53H71F2N7O8S/c1-29(2)68-19-17-61-42-12-11-34-21-37(42)39(47(61)38-22-35(24-56-45(38)32(5)66-8)33-13-15-60-16-18-67-25-36(60)20-33)23-53(6,7)28-70-52(65)40-10-9-14-62(59-40)51(64)46(58-49(63)44-30(3)31(44)4)48(69-26-43(54)55)50-57-41(34)27-71-50/h11-12,21-22,24,27,29-33,36,40,43-44,46,48,59H,9-10,13-20,23,25-26,28H2,1-8H3,(H,58,63)/t30-,31+,32-,33+,36-,40-,44?,46-,48-/m0/s1.

What are the key properties of cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(8R,9aS)-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]-2,3-dimethylcyclopropane-1-carboxamide?

cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(8R,9aS)-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]-2,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 1004.25 g/mol, XLogP of 7.87, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(8R,9aS)-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]-2,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 164726255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).