trans-(1R,2R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2-pyrimidin-2-ylcyclopropane-1-carboxamide

C48H58N10O5S — CID 175664272

About trans-(1R,2R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2-pyrimidin-2-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2-pyrimidin-2-ylcyclopropane-1-carboxamide (PubChem CID 175664272) has the molecular formula C48H58N10O5S and a molecular weight of 887.12 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2-pyrimidin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2-pyrimidin-2-ylcyclopropane-1-carboxamide
• PubChem CID: 175664272
• Molecular Formula: C48H58N10O5S
• Molecular Weight: 887.12 g/mol
• Exact Mass: 886.43
• IUPAC Name: trans-(1R,2R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2-pyrimidin-2-ylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(cc4c3n1CCC4)-c1csc(n1)C[C@H](NC(=O)[C@@H]1C[C@H]1c1ncccn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C48H58N10O5S/c1-28(62-5)41-35(21-31(25-51-41)56-17-15-55(4)16-18-56)43-36-24-48(2,3)27-63-47(61)37-10-7-14-58(54-37)46(60)38(53-45(59)34-22-33(34)44-49-11-8-12-50-44)23-40-52-39(26-64-40)30-19-29-9-6-13-57(43)42(29)32(36)20-30/h8,11-12,19-21,25-26,28,33-34,37-38,54H,6-7,9-10,13-18,22-24,27H2,1-5H3,(H,53,59)/t28-,33+,34+,37-,38-/m0/s1
• InChIKey: GBWZAWWMXZTNJW-SHKQUQGWSA-N
• XLogP: 5.47
• TPSA: 159.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.12
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2-pyrimidin-2-ylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2-pyrimidin-2-ylcyclopropane-1-carboxamide (CID 175664272) is trans-(1R,2R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2-pyrimidin-2-ylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2-pyrimidin-2-ylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2-pyrimidin-2-ylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(cc4c3n1CCC4)-c1csc(n1)C[C@H](NC(=O)[C@@H]1C[C@H]1c1ncccn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of trans-(1R,2R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2-pyrimidin-2-ylcyclopropane-1-carboxamide?

The InChIKey is GBWZAWWMXZTNJW-SHKQUQGWSA-N. The full InChI is InChI=1S/C48H58N10O5S/c1-28(62-5)41-35(21-31(25-51-41)56-17-15-55(4)16-18-56)43-36-24-48(2,3)27-63-47(61)37-10-7-14-58(54-37)46(60)38(53-45(59)34-22-33(34)44-49-11-8-12-50-44)23-40-52-39(26-64-40)30-19-29-9-6-13-57(43)42(29)32(36)20-30/h8,11-12,19-21,25-26,28,33-34,37-38,54H,6-7,9-10,13-18,22-24,27H2,1-5H3,(H,53,59)/t28-,33+,34+,37-,38-/m0/s1.

What are the key properties of trans-(1R,2R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2-pyrimidin-2-ylcyclopropane-1-carboxamide?

trans-(1R,2R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2-pyrimidin-2-ylcyclopropane-1-carboxamide has a molecular weight of 887.12 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2-pyrimidin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 175664272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).