(1R,2S,3R)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-21-(2-oxaspiro[3.3]heptan-6-yl)-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

C53H64N10O6S — CID 176749186

About (1R,2S,3R)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-21-(2-oxaspiro[3.3]heptan-6-yl)-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)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-21-(2-oxaspiro[3.3]heptan-6-yl)-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 176749186) has the molecular formula C53H64N10O6S and a molecular weight of 969.23 g/mol. Its IUPAC name is (1R,2S,3R)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-21-(2-oxaspiro[3.3]heptan-6-yl)-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)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-21-(2-oxaspiro[3.3]heptan-6-yl)-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: 176749186
• Molecular Formula: C53H64N10O6S
• Molecular Weight: 969.23 g/mol
• Exact Mass: 968.47
• IUPAC Name: (1R,2S,3R)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-21-(2-oxaspiro[3.3]heptan-6-yl)-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(ccc3n1C1CC3(COC3)C1)-c1csc(n1)[C@@H](N1CC3(CCN3C)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/C53H64N10O6S/c1-30-41(37-13-16-54-29-56-37)42(30)47(64)58-44-46(61-24-53(25-61)14-18-60(53)5)48-57-39(23-70-48)32-11-12-40-35(19-32)36(22-51(3,4)26-69-50(66)38-10-8-17-62(59-38)49(44)65)45(34-9-7-15-55-43(34)31(2)67-6)63(40)33-20-52(21-33)27-68-28-52/h7,9,11-13,15-16,19,23,29-31,33,38,41-42,44,46,59H,8,10,14,17-18,20-22,24-28H2,1-6H3,(H,58,64)/t30-,31-,38-,41-,42+,44-,46-/m0/s1
• InChIKey: KFWZUVXWGHFAJY-MJMNJULHSA-N
• XLogP: 6.26
• TPSA: 169.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.23
LogP ≤ 5	6.26
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)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-21-(2-oxaspiro[3.3]heptan-6-yl)-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)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-21-(2-oxaspiro[3.3]heptan-6-yl)-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 176749186) is (1R,2S,3R)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-21-(2-oxaspiro[3.3]heptan-6-yl)-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)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-21-(2-oxaspiro[3.3]heptan-6-yl)-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)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-21-(2-oxaspiro[3.3]heptan-6-yl)-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(ccc3n1C1CC3(COC3)C1)-c1csc(n1)[C@@H](N1CC3(CCN3C)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)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-21-(2-oxaspiro[3.3]heptan-6-yl)-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 KFWZUVXWGHFAJY-MJMNJULHSA-N. The full InChI is InChI=1S/C53H64N10O6S/c1-30-41(37-13-16-54-29-56-37)42(30)47(64)58-44-46(61-24-53(25-61)14-18-60(53)5)48-57-39(23-70-48)32-11-12-40-35(19-32)36(22-51(3,4)26-69-50(66)38-10-8-17-62(59-38)49(44)65)45(34-9-7-15-55-43(34)31(2)67-6)63(40)33-20-52(21-33)27-68-28-52/h7,9,11-13,15-16,19,23,29-31,33,38,41-42,44,46,59H,8,10,14,17-18,20-22,24-28H2,1-6H3,(H,58,64)/t30-,31-,38-,41-,42+,44-,46-/m0/s1.

What are the key properties of (1R,2S,3R)-N-[(6S,7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-21-(2-oxaspiro[3.3]heptan-6-yl)-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)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-21-(2-oxaspiro[3.3]heptan-6-yl)-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 969.23 g/mol, XLogP of 6.26, 8 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)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)-21-(2-oxaspiro[3.3]heptan-6-yl)-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 176749186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).