(1R,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-ethoxy-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-methyl-3-prop-1-en-2-ylcyclopropane-1-carboxamide

C55H75N7O8S — CID 171517013

About (1R,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-ethoxy-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-methyl-3-prop-1-en-2-ylcyclopropane-1-carboxamide

(1R,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-ethoxy-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-methyl-3-prop-1-en-2-ylcyclopropane-1-carboxamide (PubChem CID 171517013) has the molecular formula C55H75N7O8S and a molecular weight of 994.31 g/mol. Its IUPAC name is (1R,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-ethoxy-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-methyl-3-prop-1-en-2-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,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-ethoxy-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-methyl-3-prop-1-en-2-ylcyclopropane-1-carboxamide
• PubChem CID: 171517013
• Molecular Formula: C55H75N7O8S
• Molecular Weight: 994.31 g/mol
• Exact Mass: 993.54
• IUPAC Name: (1R,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-ethoxy-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-methyl-3-prop-1-en-2-ylcyclopropane-1-carboxamide
• SMILES: C=C(C)[C@@H]1[C@H](C)[C@H]1C(=O)N[C@@H]1C(=O)N2CCC[C@H](N2)C(=O)OCC(C)(C)Cc2c(-c3cc([C@@H]4CCN5CCOC[C@@H]5C4)cnc3[C@H](C)OC)n(CCOC(C)C)c3ccc(cc23)-c2csc(n2)[C@H]1OCC
• InChI: InChI=1S/C55H75N7O8S/c1-11-68-50-48(58-51(63)46-33(6)45(46)31(2)3)53(64)62-17-12-13-42(59-62)54(65)70-30-55(8,9)26-41-39-24-36(43-29-71-52(50)57-43)14-15-44(39)61(20-22-69-32(4)5)49(41)40-25-37(27-56-47(40)34(7)66-10)35-16-18-60-19-21-67-28-38(60)23-35/h14-15,24-25,27,29,32-35,38,42,45-46,48,50,59H,2,11-13,16-23,26,28,30H2,1,3-10H3,(H,58,63)/t33-,34-,35+,38-,42-,45+,46+,48-,50-/m0/s1
• InChIKey: UDDNTSFBTVISCY-OIQFMEMMSA-N
• XLogP: 8.18
• 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	994.31
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,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-ethoxy-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-methyl-3-prop-1-en-2-ylcyclopropane-1-carboxamide?

The IUPAC name of (1R,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-ethoxy-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-methyl-3-prop-1-en-2-ylcyclopropane-1-carboxamide (CID 171517013) is (1R,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-ethoxy-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-methyl-3-prop-1-en-2-ylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,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-ethoxy-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-methyl-3-prop-1-en-2-ylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,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-ethoxy-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-methyl-3-prop-1-en-2-ylcyclopropane-1-carboxamide is C=C(C)[C@@H]1[C@H](C)[C@H]1C(=O)N[C@@H]1C(=O)N2CCC[C@H](N2)C(=O)OCC(C)(C)Cc2c(-c3cc([C@@H]4CCN5CCOC[C@@H]5C4)cnc3[C@H](C)OC)n(CCOC(C)C)c3ccc(cc23)-c2csc(n2)[C@H]1OCC.

What is the InChIKey of (1R,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-ethoxy-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-methyl-3-prop-1-en-2-ylcyclopropane-1-carboxamide?

The InChIKey is UDDNTSFBTVISCY-OIQFMEMMSA-N. The full InChI is InChI=1S/C55H75N7O8S/c1-11-68-50-48(58-51(63)46-33(6)45(46)31(2)3)53(64)62-17-12-13-42(59-62)54(65)70-30-55(8,9)26-41-39-24-36(43-29-71-52(50)57-43)14-15-44(39)61(20-22-69-32(4)5)49(41)40-25-37(27-56-47(40)34(7)66-10)35-16-18-60-19-21-67-28-38(60)23-35/h14-15,24-25,27,29,32-35,38,42,45-46,48,50,59H,2,11-13,16-23,26,28,30H2,1,3-10H3,(H,58,63)/t33-,34-,35+,38-,42-,45+,46+,48-,50-/m0/s1.

What are the key properties of (1R,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-ethoxy-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-methyl-3-prop-1-en-2-ylcyclopropane-1-carboxamide?

(1R,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-ethoxy-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-methyl-3-prop-1-en-2-ylcyclopropane-1-carboxamide has a molecular weight of 994.31 g/mol, XLogP of 8.18, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,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-ethoxy-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-methyl-3-prop-1-en-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 171517013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).