(1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-6-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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

C53H64N10O7S — CID 176749748

About (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-6-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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)-6-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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 176749748) has the molecular formula C53H64N10O7S and a molecular weight of 985.22 g/mol. Its IUPAC name is (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-6-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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)-6-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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: 176749748
• Molecular Formula: C53H64N10O7S
• Molecular Weight: 985.22 g/mol
• Exact Mass: 984.47
• IUPAC Name: (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-6-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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](N1CCOC3(COC3)C1)[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/C53H64N10O7S/c1-30-42(38-14-16-54-29-56-38)43(30)48(64)58-45-47(60-18-19-70-53(25-60)27-68-28-53)49-57-40(24-71-49)32-10-13-41-36(20-32)37(21-52(3,4)26-69-51(66)39-9-7-17-62(59-39)50(45)65)46(35-8-6-15-55-44(35)31(2)67-5)63(41)34-22-61(23-34)33-11-12-33/h6,8,10,13-16,20,24,29-31,33-34,39,42-43,45,47,59H,7,9,11-12,17-19,21-23,25-28H2,1-5H3,(H,58,64)/t30-,31-,39-,42-,43+,45-,47-/m0/s1
• InChIKey: GCMJLETWAZQEDZ-MMXHUAFZSA-N
• XLogP: 5.64
• TPSA: 178.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.22
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-6-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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)-6-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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 176749748) is (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-6-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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)-6-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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)-6-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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](N1CCOC3(COC3)C1)[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)-6-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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 GCMJLETWAZQEDZ-MMXHUAFZSA-N. The full InChI is InChI=1S/C53H64N10O7S/c1-30-42(38-14-16-54-29-56-38)43(30)48(64)58-45-47(60-18-19-70-53(25-60)27-68-28-53)49-57-40(24-71-49)32-10-13-41-36(20-32)37(21-52(3,4)26-69-51(66)39-9-7-17-62(59-39)50(45)65)46(35-8-6-15-55-44(35)31(2)67-5)63(41)34-22-61(23-34)33-11-12-33/h6,8,10,13-16,20,24,29-31,33-34,39,42-43,45,47,59H,7,9,11-12,17-19,21-23,25-28H2,1-5H3,(H,58,64)/t30-,31-,39-,42-,43+,45-,47-/m0/s1.

What are the key properties of (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-6-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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)-6-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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 985.22 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-6-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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 176749748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).