(1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide

C54H68N10O6S — CID 176749879

About (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide

(1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide (PubChem CID 176749879) has the molecular formula C54H68N10O6S and a molecular weight of 985.27 g/mol. Its IUPAC name is (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide
• PubChem CID: 176749879
• Molecular Formula: C54H68N10O6S
• Molecular Weight: 985.27 g/mol
• Exact Mass: 984.50
• IUPAC Name: (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C1CN(C3CC3)C1)-c1csc(n1)[C@@H](OCC1CCN(C)CC1)[C@H](NC(=O)[C@@H]1[C@@H](C)[C@H]1c1ccncn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C54H68N10O6S/c1-31-44(40-15-19-55-30-57-40)45(31)50(65)59-47-49(69-27-33-16-21-61(5)22-17-33)51-58-42(28-71-51)34-11-14-43-38(23-34)39(24-54(3,4)29-70-53(67)41-10-8-20-63(60-41)52(47)66)48(37-9-7-18-56-46(37)32(2)68-6)64(43)36-25-62(26-36)35-12-13-35/h7,9,11,14-15,18-19,23,28,30-33,35-36,41,44-45,47,49,60H,8,10,12-13,16-17,20-22,24-27,29H2,1-6H3,(H,59,65)/t31-,32-,41-,44-,45+,47-,49-/m0/s1
• InChIKey: ABKVFUVXXYLWMI-PVQYRJRYSA-N
• XLogP: 6.90
• TPSA: 169.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.27
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide (CID 176749879) is (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C1CN(C3CC3)C1)-c1csc(n1)[C@@H](OCC1CCN(C)CC1)[C@H](NC(=O)[C@@H]1[C@@H](C)[C@H]1c1ccncn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide?

The InChIKey is ABKVFUVXXYLWMI-PVQYRJRYSA-N. The full InChI is InChI=1S/C54H68N10O6S/c1-31-44(40-15-19-55-30-57-40)45(31)50(65)59-47-49(69-27-33-16-21-61(5)22-17-33)51-58-42(28-71-51)34-11-14-43-38(23-34)39(24-54(3,4)29-70-53(67)41-10-8-20-63(60-41)52(47)66)48(37-9-7-18-56-46(37)32(2)68-6)64(43)36-25-62(26-36)35-12-13-35/h7,9,11,14-15,18-19,23,28,30-33,35-36,41,44-45,47,49,60H,8,10,12-13,16-17,20-22,24-27,29H2,1-6H3,(H,59,65)/t31-,32-,41-,44-,45+,47-,49-/m0/s1.

What are the key properties of (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide?

(1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide has a molecular weight of 985.27 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 176749879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).