cis-(2S,3R)-N-[(6S,7S,13S)-6-ethenyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-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

C50H68N8O6S — CID 171516381

About cis-(2S,3R)-N-[(6S,7S,13S)-6-ethenyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-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)-6-ethenyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-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 171516381) has the molecular formula C50H68N8O6S and a molecular weight of 909.21 g/mol. Its IUPAC name is cis-(2S,3R)-N-[(6S,7S,13S)-6-ethenyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-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)-6-ethenyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-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: 171516381
• Molecular Formula: C50H68N8O6S
• Molecular Weight: 909.21 g/mol
• Exact Mass: 908.50
• IUPAC Name: cis-(2S,3R)-N-[(6S,7S,13S)-6-ethenyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-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: C=C[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cc(N4CCN(C)CC4)cnc2[C@H](C)OC)n3CCOC(C)C)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)C1[C@@H](C)[C@H]1C
• InChI: InChI=1S/C50H68N8O6S/c1-11-35-44(53-46(59)42-30(4)31(42)5)48(60)58-16-12-13-39(54-58)49(61)64-28-50(7,8)25-38-36-23-33(40-27-65-47(35)52-40)14-15-41(36)57(21-22-63-29(2)3)45(38)37-24-34(26-51-43(37)32(6)62-10)56-19-17-55(9)18-20-56/h11,14-15,23-24,26-27,29-32,35,39,42,44,54H,1,12-13,16-22,25,28H2,2-10H3,(H,53,59)/t30-,31+,32-,35-,39-,42?,44-/m0/s1
• InChIKey: RLFOPLIZEDLYRZ-QNEFQHHRSA-N
• XLogP: 6.99
• TPSA: 143.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.21
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-N-[(6S,7S,13S)-6-ethenyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-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)-6-ethenyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-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 171516381) is cis-(2S,3R)-N-[(6S,7S,13S)-6-ethenyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-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)-6-ethenyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-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)-6-ethenyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-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 C=C[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cc(N4CCN(C)CC4)cnc2[C@H](C)OC)n3CCOC(C)C)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)C1[C@@H](C)[C@H]1C.

What is the InChIKey of cis-(2S,3R)-N-[(6S,7S,13S)-6-ethenyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-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 RLFOPLIZEDLYRZ-QNEFQHHRSA-N. The full InChI is InChI=1S/C50H68N8O6S/c1-11-35-44(53-46(59)42-30(4)31(42)5)48(60)58-16-12-13-39(54-58)49(61)64-28-50(7,8)25-38-36-23-33(40-27-65-47(35)52-40)14-15-41(36)57(21-22-63-29(2)3)45(38)37-24-34(26-51-43(37)32(6)62-10)56-19-17-55(9)18-20-56/h11,14-15,23-24,26-27,29-32,35,39,42,44,54H,1,12-13,16-22,25,28H2,2-10H3,(H,53,59)/t30-,31+,32-,35-,39-,42?,44-/m0/s1.

What are the key properties of cis-(2S,3R)-N-[(6S,7S,13S)-6-ethenyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-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)-6-ethenyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-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 909.21 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2S,3R)-N-[(6S,7S,13S)-6-ethenyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-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 171516381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).