(2R,3S)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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]-3-methyloxetane-2-carboxamide

C50H65N7O9S — CID 176749345

About (2R,3S)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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]-3-methyloxetane-2-carboxamide

(2R,3S)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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]-3-methyloxetane-2-carboxamide (PubChem CID 176749345) has the molecular formula C50H65N7O9S and a molecular weight of 940.18 g/mol. Its IUPAC name is (2R,3S)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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]-3-methyloxetane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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]-3-methyloxetane-2-carboxamide
• PubChem CID: 176749345
• Molecular Formula: C50H65N7O9S
• Molecular Weight: 940.18 g/mol
• Exact Mass: 939.46
• IUPAC Name: (2R,3S)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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]-3-methyloxetane-2-carboxamide
• SMILES: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CC3(CCCO3)C1)[C@H](NC(=O)[C@@H]1OC[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C50H65N7O9S/c1-30-25-64-44(30)45(58)53-41-43(55-27-50(28-55)15-8-19-66-50)46-52-38(26-67-46)32-11-12-39-35(23-32)36(24-49(3,4)29-65-48(60)37-10-7-17-57(54-37)47(41)59)42(34-9-6-16-51-40(34)31(2)61-5)56(39)18-22-63-33-13-20-62-21-14-33/h6,9,11-12,16,23,26,30-31,33,37,41,43-44,54H,7-8,10,13-15,17-22,24-25,27-29H2,1-5H3,(H,53,58)/t30-,31-,37-,41-,43-,44+/m0/s1
• InChIKey: WDVGPEIYWFHTMN-GLUGZSOESA-N
• XLogP: 5.78
• TPSA: 167.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.18
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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]-3-methyloxetane-2-carboxamide?

The IUPAC name of (2R,3S)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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]-3-methyloxetane-2-carboxamide (CID 176749345) is (2R,3S)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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]-3-methyloxetane-2-carboxamide.

What is the SMILES notation for (2R,3S)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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]-3-methyloxetane-2-carboxamide?

The canonical SMILES for (2R,3S)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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]-3-methyloxetane-2-carboxamide is CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CC3(CCCO3)C1)[C@H](NC(=O)[C@@H]1OC[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2R,3S)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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]-3-methyloxetane-2-carboxamide?

The InChIKey is WDVGPEIYWFHTMN-GLUGZSOESA-N. The full InChI is InChI=1S/C50H65N7O9S/c1-30-25-64-44(30)45(58)53-41-43(55-27-50(28-55)15-8-19-66-50)46-52-38(26-67-46)32-11-12-39-35(23-32)36(24-49(3,4)29-65-48(60)37-10-7-17-57(54-37)47(41)59)42(34-9-6-16-51-40(34)31(2)61-5)56(39)18-22-63-33-13-20-62-21-14-33/h6,9,11-12,16,23,26,30-31,33,37,41,43-44,54H,7-8,10,13-15,17-22,24-25,27-29H2,1-5H3,(H,53,58)/t30-,31-,37-,41-,43-,44+/m0/s1.

What are the key properties of (2R,3S)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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]-3-methyloxetane-2-carboxamide?

(2R,3S)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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]-3-methyloxetane-2-carboxamide has a molecular weight of 940.18 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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]-3-methyloxetane-2-carboxamide is sourced from PubChem (CID 176749345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).