cis-(2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[1-(oxetan-3-yl)-1,6-diazaspiro[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]-2,3-dimethylcyclopropane-1-carboxamide

C52H67N9O6S — CID 176749217

About cis-(2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[1-(oxetan-3-yl)-1,6-diazaspiro[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]-2,3-dimethylcyclopropane-1-carboxamide

cis-(2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[1-(oxetan-3-yl)-1,6-diazaspiro[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]-2,3-dimethylcyclopropane-1-carboxamide (PubChem CID 176749217) has the molecular formula C52H67N9O6S and a molecular weight of 946.23 g/mol. Its IUPAC name is cis-(2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[1-(oxetan-3-yl)-1,6-diazaspiro[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]-2,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[1-(oxetan-3-yl)-1,6-diazaspiro[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]-2,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 176749217
• Molecular Formula: C52H67N9O6S
• Molecular Weight: 946.23 g/mol
• Exact Mass: 945.49
• IUPAC Name: cis-(2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[1-(oxetan-3-yl)-1,6-diazaspiro[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]-2,3-dimethylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C1CN(C3CC3)C1)-c1csc(n1)[C@@H](N1CC3(CCN3C3COC3)C1)[C@H](NC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H67N9O6S/c1-29-30(2)42(29)47(62)55-44-46(58-26-52(27-58)15-18-59(52)35-23-66-24-35)48-54-40(25-68-48)32-11-14-41-37(19-32)38(20-51(4,5)28-67-50(64)39-10-8-17-60(56-39)49(44)63)45(36-9-7-16-53-43(36)31(3)65-6)61(41)34-21-57(22-34)33-12-13-33/h7,9,11,14,16,19,25,29-31,33-35,39,42,44,46,56H,8,10,12-13,15,17-18,20-24,26-28H2,1-6H3,(H,55,62)/t29-,30+,31-,39-,42?,44-,46-/m0/s1
• InChIKey: WINPMNMEHVOSLS-QBFMWZMVSA-N
• XLogP: 5.76
• TPSA: 146.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.23
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[1-(oxetan-3-yl)-1,6-diazaspiro[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]-2,3-dimethylcyclopropane-1-carboxamide?

The IUPAC name of cis-(2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[1-(oxetan-3-yl)-1,6-diazaspiro[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]-2,3-dimethylcyclopropane-1-carboxamide (CID 176749217) is cis-(2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[1-(oxetan-3-yl)-1,6-diazaspiro[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]-2,3-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[1-(oxetan-3-yl)-1,6-diazaspiro[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]-2,3-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[1-(oxetan-3-yl)-1,6-diazaspiro[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]-2,3-dimethylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C1CN(C3CC3)C1)-c1csc(n1)[C@@H](N1CC3(CCN3C3COC3)C1)[C@H](NC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of cis-(2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[1-(oxetan-3-yl)-1,6-diazaspiro[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]-2,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is WINPMNMEHVOSLS-QBFMWZMVSA-N. The full InChI is InChI=1S/C52H67N9O6S/c1-29-30(2)42(29)47(62)55-44-46(58-26-52(27-58)15-18-59(52)35-23-66-24-35)48-54-40(25-68-48)32-11-14-41-37(19-32)38(20-51(4,5)28-67-50(64)39-10-8-17-60(56-39)49(44)63)45(36-9-7-16-53-43(36)31(3)65-6)61(41)34-21-57(22-34)33-12-13-33/h7,9,11,14,16,19,25,29-31,33-35,39,42,44,46,56H,8,10,12-13,15,17-18,20-24,26-28H2,1-6H3,(H,55,62)/t29-,30+,31-,39-,42?,44-,46-/m0/s1.

What are the key properties of cis-(2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[1-(oxetan-3-yl)-1,6-diazaspiro[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]-2,3-dimethylcyclopropane-1-carboxamide?

cis-(2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[1-(oxetan-3-yl)-1,6-diazaspiro[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]-2,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 946.23 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[1-(oxetan-3-yl)-1,6-diazaspiro[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]-2,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 176749217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).