cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[3-[(1S)-1-methoxyethyl]-6-[4-(trideuteriomethyl)piperazin-1-yl]pyridazin-4-yl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide

C45H59N9O5S — CID 176804725

About cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[3-[(1S)-1-methoxyethyl]-6-[4-(trideuteriomethyl)piperazin-1-yl]pyridazin-4-yl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide

cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[3-[(1S)-1-methoxyethyl]-6-[4-(trideuteriomethyl)piperazin-1-yl]pyridazin-4-yl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide (PubChem CID 176804725) has the molecular formula C45H59N9O5S and a molecular weight of 841.11 g/mol. Its IUPAC name is cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[3-[(1S)-1-methoxyethyl]-6-[4-(trideuteriomethyl)piperazin-1-yl]pyridazin-4-yl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[3-[(1S)-1-methoxyethyl]-6-[4-(trideuteriomethyl)piperazin-1-yl]pyridazin-4-yl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 176804725
• Molecular Formula: C45H59N9O5S
• Molecular Weight: 841.11 g/mol
• Exact Mass: 840.45
• IUPAC Name: cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[3-[(1S)-1-methoxyethyl]-6-[4-(trideuteriomethyl)piperazin-1-yl]pyridazin-4-yl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide
• SMILES: [2H]C([2H])([2H])N1CCN(c2cc(-c3c4c5cc(ccc5n3CC)-c3csc(n3)C[C@@H](NC(=O)C3[C@@H](C)[C@H]3C)C(=O)N3N[C@H](C(=O)OCC(C)(C)C4)C4CC3C4)c([C@@H](C)OC)nn2)CC1
• InChI: InChI=1S/C45H59N9O5S/c1-9-53-35-11-10-27-18-30(35)32(41(53)31-19-36(48-49-39(31)26(4)58-8)52-14-12-51(7)13-15-52)21-45(5,6)23-59-44(57)40-28-16-29(17-28)54(50-40)43(56)33(20-37-46-34(27)22-60-37)47-42(55)38-24(2)25(38)3/h10-11,18-19,22,24-26,28-29,33,38,40,50H,9,12-17,20-21,23H2,1-8H3,(H,47,55)/t24-,25+,26-,28?,29?,33-,38?,40+/m1/s1/i7D3
• InChIKey: KKLFIEZARVQBRY-IAJQINPMSA-N
• XLogP: 5.25
• TPSA: 147.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.11
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[3-[(1S)-1-methoxyethyl]-6-[4-(trideuteriomethyl)piperazin-1-yl]pyridazin-4-yl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide?

The IUPAC name of cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[3-[(1S)-1-methoxyethyl]-6-[4-(trideuteriomethyl)piperazin-1-yl]pyridazin-4-yl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide (CID 176804725) is cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[3-[(1S)-1-methoxyethyl]-6-[4-(trideuteriomethyl)piperazin-1-yl]pyridazin-4-yl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[3-[(1S)-1-methoxyethyl]-6-[4-(trideuteriomethyl)piperazin-1-yl]pyridazin-4-yl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[3-[(1S)-1-methoxyethyl]-6-[4-(trideuteriomethyl)piperazin-1-yl]pyridazin-4-yl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide is [2H]C([2H])([2H])N1CCN(c2cc(-c3c4c5cc(ccc5n3CC)-c3csc(n3)C[C@@H](NC(=O)C3[C@@H](C)[C@H]3C)C(=O)N3N[C@H](C(=O)OCC(C)(C)C4)C4CC3C4)c([C@@H](C)OC)nn2)CC1.

What is the InChIKey of cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[3-[(1S)-1-methoxyethyl]-6-[4-(trideuteriomethyl)piperazin-1-yl]pyridazin-4-yl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is KKLFIEZARVQBRY-IAJQINPMSA-N. The full InChI is InChI=1S/C45H59N9O5S/c1-9-53-35-11-10-27-18-30(35)32(41(53)31-19-36(48-49-39(31)26(4)58-8)52-14-12-51(7)13-15-52)21-45(5,6)23-59-44(57)40-28-16-29(17-28)54(50-40)43(56)33(20-37-46-34(27)22-60-37)47-42(55)38-24(2)25(38)3/h10-11,18-19,22,24-26,28-29,33,38,40,50H,9,12-17,20-21,23H2,1-8H3,(H,47,55)/t24-,25+,26-,28?,29?,33-,38?,40+/m1/s1/i7D3.

What are the key properties of cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[3-[(1S)-1-methoxyethyl]-6-[4-(trideuteriomethyl)piperazin-1-yl]pyridazin-4-yl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide?

cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[3-[(1S)-1-methoxyethyl]-6-[4-(trideuteriomethyl)piperazin-1-yl]pyridazin-4-yl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 841.11 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[3-[(1S)-1-methoxyethyl]-6-[4-(trideuteriomethyl)piperazin-1-yl]pyridazin-4-yl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 176804725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).