(2R)-N-[(6S,7S,13S)-20-[5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3,3-dimethyloxetane-2-carboxamide

C61H82N8O9S — CID 176749500

About (2R)-N-[(6S,7S,13S)-20-[5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3,3-dimethyloxetane-2-carboxamide

(2R)-N-[(6S,7S,13S)-20-[5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3,3-dimethyloxetane-2-carboxamide (PubChem CID 176749500) has the molecular formula C61H82N8O9S and a molecular weight of 1103.44 g/mol. Its IUPAC name is (2R)-N-[(6S,7S,13S)-20-[5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3,3-dimethyloxetane-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(6S,7S,13S)-20-[5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3,3-dimethyloxetane-2-carboxamide
• PubChem CID: 176749500
• Molecular Formula: C61H82N8O9S
• Molecular Weight: 1103.44 g/mol
• Exact Mass: 1102.59
• IUPAC Name: (2R)-N-[(6S,7S,13S)-20-[5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3,3-dimethyloxetane-2-carboxamide
• SMILES: CO[C@H](C)c1ncc(C2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCO[C@@H]1CCOC(C)(C)C1)-c1csc(n1)[C@@H](N1CC3(COC3)C1)[C@@H](NC(=O)[C@@H]1OCC1(C)C)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2
• InChI: InChI=1S/C61H82N8O9S/c1-35(73-8)48-44(24-39(27-62-48)36-13-16-66(17-14-36)40-10-11-40)51-45-26-58(2,3)31-77-57(72)49-38-21-41(22-38)69(65-49)56(71)50(64-54(70)53-59(4,5)32-76-53)52(67-29-61(30-67)33-74-34-61)55-63-46(28-79-55)37-9-12-47(43(45)23-37)68(51)18-20-75-42-15-19-78-60(6,7)25-42/h9,12,23-24,27-28,35-36,38,40-42,49-50,52-53,65H,10-11,13-22,25-26,29-34H2,1-8H3,(H,64,70)/t35-,38?,41?,42-,49+,50-,52+,53+/m1/s1
• InChIKey: QIHXHQPFYFMJJB-RUTNAZIKSA-N
• XLogP: 7.75
• TPSA: 171.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.44
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(6S,7S,13S)-20-[5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3,3-dimethyloxetane-2-carboxamide?

The IUPAC name of (2R)-N-[(6S,7S,13S)-20-[5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3,3-dimethyloxetane-2-carboxamide (CID 176749500) is (2R)-N-[(6S,7S,13S)-20-[5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3,3-dimethyloxetane-2-carboxamide.

What is the SMILES notation for (2R)-N-[(6S,7S,13S)-20-[5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3,3-dimethyloxetane-2-carboxamide?

The canonical SMILES for (2R)-N-[(6S,7S,13S)-20-[5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3,3-dimethyloxetane-2-carboxamide is CO[C@H](C)c1ncc(C2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCO[C@@H]1CCOC(C)(C)C1)-c1csc(n1)[C@@H](N1CC3(COC3)C1)[C@@H](NC(=O)[C@@H]1OCC1(C)C)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2.

What is the InChIKey of (2R)-N-[(6S,7S,13S)-20-[5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3,3-dimethyloxetane-2-carboxamide?

The InChIKey is QIHXHQPFYFMJJB-RUTNAZIKSA-N. The full InChI is InChI=1S/C61H82N8O9S/c1-35(73-8)48-44(24-39(27-62-48)36-13-16-66(17-14-36)40-10-11-40)51-45-26-58(2,3)31-77-57(72)49-38-21-41(22-38)69(65-49)56(71)50(64-54(70)53-59(4,5)32-76-53)52(67-29-61(30-67)33-74-34-61)55-63-46(28-79-55)37-9-12-47(43(45)23-37)68(51)18-20-75-42-15-19-78-60(6,7)25-42/h9,12,23-24,27-28,35-36,38,40-42,49-50,52-53,65H,10-11,13-22,25-26,29-34H2,1-8H3,(H,64,70)/t35-,38?,41?,42-,49+,50-,52+,53+/m1/s1.

What are the key properties of (2R)-N-[(6S,7S,13S)-20-[5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3,3-dimethyloxetane-2-carboxamide?

(2R)-N-[(6S,7S,13S)-20-[5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3,3-dimethyloxetane-2-carboxamide has a molecular weight of 1103.44 g/mol, XLogP of 7.75, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(6S,7S,13S)-20-[5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3,3-dimethyloxetane-2-carboxamide is sourced from PubChem (CID 176749500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).