trans-(1S,2S)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-pyridin-2-ylcyclopropane-1-carboxamide

C55H71N9O8S — CID 176749809

About trans-(1S,2S)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-pyridin-2-ylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 176749809) has the molecular formula C55H71N9O8S and a molecular weight of 1018.29 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-pyridin-2-ylcyclopropane-1-carboxamide
• PubChem CID: 176749809
• Molecular Formula: C55H71N9O8S
• Molecular Weight: 1018.29 g/mol
• Exact Mass: 1017.51
• IUPAC Name: trans-(1S,2S)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-pyridin-2-ylcyclopropane-1-carboxamide
• SMILES: CCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cc(N4CCN(C)CC4)cnc2[C@H](C)OC)n3CCOC2CCOCC2)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)[C@H]1C[C@@H]1c1ccccn1
• InChI: InChI=1S/C55H71N9O8S/c1-7-70-50-48(59-51(65)40-29-38(40)43-11-8-9-17-56-43)53(66)64-18-10-12-44(60-64)54(67)72-33-55(3,4)30-42-39-27-35(45-32-73-52(50)58-45)13-14-46(39)63(23-26-71-37-15-24-69-25-16-37)49(42)41-28-36(31-57-47(41)34(2)68-6)62-21-19-61(5)20-22-62/h8-9,11,13-14,17,27-28,31-32,34,37-38,40,44,48,50,60H,7,10,12,15-16,18-26,29-30,33H2,1-6H3,(H,59,65)/t34-,38-,40-,44-,48-,50-/m0/s1
• InChIKey: SNTMFBPGMFYBRT-ZMLIUTCVSA-N
• XLogP: 6.86
• TPSA: 174.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.29
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-pyridin-2-ylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-pyridin-2-ylcyclopropane-1-carboxamide (CID 176749809) is trans-(1S,2S)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-pyridin-2-ylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-pyridin-2-ylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-pyridin-2-ylcyclopropane-1-carboxamide is CCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cc(N4CCN(C)CC4)cnc2[C@H](C)OC)n3CCOC2CCOCC2)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)[C@H]1C[C@@H]1c1ccccn1.

What is the InChIKey of trans-(1S,2S)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-pyridin-2-ylcyclopropane-1-carboxamide?

The InChIKey is SNTMFBPGMFYBRT-ZMLIUTCVSA-N. The full InChI is InChI=1S/C55H71N9O8S/c1-7-70-50-48(59-51(65)40-29-38(40)43-11-8-9-17-56-43)53(66)64-18-10-12-44(60-64)54(67)72-33-55(3,4)30-42-39-27-35(45-32-73-52(50)58-45)13-14-46(39)63(23-26-71-37-15-24-69-25-16-37)49(42)41-28-36(31-57-47(41)34(2)68-6)62-21-19-61(5)20-22-62/h8-9,11,13-14,17,27-28,31-32,34,37-38,40,44,48,50,60H,7,10,12,15-16,18-26,29-30,33H2,1-6H3,(H,59,65)/t34-,38-,40-,44-,48-,50-/m0/s1.

What are the key properties of trans-(1S,2S)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-pyridin-2-ylcyclopropane-1-carboxamide?

trans-(1S,2S)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 1018.29 g/mol, XLogP of 6.86, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 176749809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).