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

C55H71N9O8S — CID 176749423

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

1-cyano-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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]cyclobutane-1-carboxamide (PubChem CID 176749423) has the molecular formula C55H71N9O8S and a molecular weight of 1018.29 g/mol. Its IUPAC name is 1-cyano-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 1-cyano-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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]cyclobutane-1-carboxamide
• PubChem CID: 176749423
• Molecular Formula: C55H71N9O8S
• Molecular Weight: 1018.29 g/mol
• Exact Mass: 1017.51
• IUPAC Name: 1-cyano-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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]cyclobutane-1-carboxamide
• SMILES: CCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cc(N4CCN(C5CC5)CC4)cnc2[C@@H](C)OC)n3CCOC2CCOCC2)CC(C)(C)COC(=O)[C@H]2NN(C(=O)[C@@H]1NC(=O)C1(C#N)CCC1)C1CC2C1
• InChI: InChI=1S/C55H71N9O8S/c1-6-70-49-47(59-53(67)55(31-56)14-7-15-55)51(65)64-37-24-35(25-37)46(60-64)52(66)72-32-54(3,4)28-42-40-26-34(43-30-73-50(49)58-43)8-11-44(40)63(20-23-71-39-12-21-69-22-13-39)48(42)41-27-38(29-57-45(41)33(2)68-5)62-18-16-61(17-19-62)36-9-10-36/h8,11,26-27,29-30,33,35-37,39,46-47,49,60H,6-7,9-10,12-25,28,32H2,1-5H3,(H,59,67)/t33-,35?,37?,46+,47-,49+/m1/s1
• InChIKey: ZILJOVSWTWBKTG-WVDCAYMKSA-N
• XLogP: 6.89
• TPSA: 185.64 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	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 1-cyano-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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]cyclobutane-1-carboxamide (CID 176749423) is 1-cyano-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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]cyclobutane-1-carboxamide.

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

The canonical SMILES for 1-cyano-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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]cyclobutane-1-carboxamide is CCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cc(N4CCN(C5CC5)CC4)cnc2[C@@H](C)OC)n3CCOC2CCOCC2)CC(C)(C)COC(=O)[C@H]2NN(C(=O)[C@@H]1NC(=O)C1(C#N)CCC1)C1CC2C1.

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

The InChIKey is ZILJOVSWTWBKTG-WVDCAYMKSA-N. The full InChI is InChI=1S/C55H71N9O8S/c1-6-70-49-47(59-53(67)55(31-56)14-7-15-55)51(65)64-37-24-35(25-37)46(60-64)52(66)72-32-54(3,4)28-42-40-26-34(43-30-73-50(49)58-43)8-11-44(40)63(20-23-71-39-12-21-69-22-13-39)48(42)41-27-38(29-57-45(41)33(2)68-5)62-18-16-61(17-19-62)36-9-10-36/h8,11,26-27,29-30,33,35-37,39,46-47,49,60H,6-7,9-10,12-25,28,32H2,1-5H3,(H,59,67)/t33-,35?,37?,46+,47-,49+/m1/s1.

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

1-cyano-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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]cyclobutane-1-carboxamide has a molecular weight of 1018.29 g/mol, XLogP of 6.89, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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]cyclobutane-1-carboxamide is sourced from PubChem (CID 176749423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).