cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27-triazahexacyclo[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

C47H61N7O5S — CID 176804692

About cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27-triazahexacyclo[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-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27-triazahexacyclo[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 176804692) has the molecular formula C47H61N7O5S and a molecular weight of 836.12 g/mol. Its IUPAC name is cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27-triazahexacyclo[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-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27-triazahexacyclo[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: 176804692
• Molecular Formula: C47H61N7O5S
• Molecular Weight: 836.12 g/mol
• Exact Mass: 835.45
• IUPAC Name: cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27-triazahexacyclo[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: CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@@H](C)OC)c2c3cc(ccc31)-c1csc(c1)C[C@@H](NC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2
• InChI: InChI=1S/C47H61N7O5S/c1-9-53-39-11-10-29-19-35(39)37(43(53)36-20-33(23-48-41(36)28(4)58-8)52-14-12-51(7)13-15-52)22-47(5,6)25-59-46(57)42-30-16-32(17-30)54(50-42)45(56)38(21-34-18-31(29)24-60-34)49-44(55)40-26(2)27(40)3/h10-11,18-20,23-24,26-28,30,32,38,40,42,50H,9,12-17,21-22,25H2,1-8H3,(H,49,55)/t26-,27+,28-,30?,32?,38-,40?,42+/m1/s1
• InChIKey: QKBZCPYFVDALID-PWLSTPPLSA-N
• XLogP: 6.46
• TPSA: 121.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.12
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27-triazahexacyclo[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-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27-triazahexacyclo[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 176804692) is cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27-triazahexacyclo[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-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27-triazahexacyclo[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-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27-triazahexacyclo[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 CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@@H](C)OC)c2c3cc(ccc31)-c1csc(c1)C[C@@H](NC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2.

What is the InChIKey of cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27-triazahexacyclo[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 QKBZCPYFVDALID-PWLSTPPLSA-N. The full InChI is InChI=1S/C47H61N7O5S/c1-9-53-39-11-10-29-19-35(39)37(43(53)36-20-33(23-48-41(36)28(4)58-8)52-14-12-51(7)13-15-52)22-47(5,6)25-59-46(57)42-30-16-32(17-30)54(50-42)45(56)38(21-34-18-31(29)24-60-34)49-44(55)40-26(2)27(40)3/h10-11,18-20,23-24,26-28,30,32,38,40,42,50H,9,12-17,21-22,25H2,1-8H3,(H,49,55)/t26-,27+,28-,30?,32?,38-,40?,42+/m1/s1.

What are the key properties of cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27-triazahexacyclo[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-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27-triazahexacyclo[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 836.12 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27-triazahexacyclo[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 176804692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).