trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2-phenylcyclopropane-1-carboxamide

C50H57F3N8O6S — CID 176722690

About trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 176722690) has the molecular formula C50H57F3N8O6S and a molecular weight of 955.12 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 176722690
• Molecular Formula: C50H57F3N8O6S
• Molecular Weight: 955.12 g/mol
• Exact Mass: 954.41
• IUPAC Name: trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2-phenylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(CC(F)(F)F)CC2)cc1-c1c2c3cc(cc4c3n1CCO4)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C50H57F3N8O6S/c1-29(65-4)43-36(21-32(25-54-43)59-15-13-58(14-16-59)27-50(51,52)53)44-37-24-49(2,3)28-67-48(64)38-11-8-12-61(57-38)47(63)39(56-46(62)35-22-33(35)30-9-6-5-7-10-30)23-42-55-40(26-68-42)31-19-34(37)45-41(20-31)66-18-17-60(44)45/h5-7,9-10,19-21,25-26,29,33,35,38-39,57H,8,11-18,22-24,27-28H2,1-4H3,(H,56,62)/t29-,33+,35-,38-,39-/m0/s1
• InChIKey: HFGXJTDEVUMIHK-NJYZKXHQSA-N
• XLogP: 7.06
• TPSA: 143.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.12
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2-phenylcyclopropane-1-carboxamide (CID 176722690) is trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2-phenylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncc(N2CCN(CC(F)(F)F)CC2)cc1-c1c2c3cc(cc4c3n1CCO4)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2-phenylcyclopropane-1-carboxamide?

The InChIKey is HFGXJTDEVUMIHK-NJYZKXHQSA-N. The full InChI is InChI=1S/C50H57F3N8O6S/c1-29(65-4)43-36(21-32(25-54-43)59-15-13-58(14-16-59)27-50(51,52)53)44-37-24-49(2,3)28-67-48(64)38-11-8-12-61(57-38)47(63)39(56-46(62)35-22-33(35)30-9-6-5-7-10-30)23-42-55-40(26-68-42)31-19-34(37)45-41(20-31)66-18-17-60(44)45/h5-7,9-10,19-21,25-26,29,33,35,38-39,57H,8,11-18,22-24,27-28H2,1-4H3,(H,56,62)/t29-,33+,35-,38-,39-/m0/s1.

What are the key properties of trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2-phenylcyclopropane-1-carboxamide?

trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 955.12 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 176722690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).