trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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-pyridin-3-ylcyclopropane-1-carboxamide

C48H56N8O6S — CID 175664278

About trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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-pyridin-3-ylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 175664278) has the molecular formula C48H56N8O6S and a molecular weight of 873.09 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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-pyridin-3-ylcyclopropane-1-carboxamide
• PubChem CID: 175664278
• Molecular Formula: C48H56N8O6S
• Molecular Weight: 873.09 g/mol
• Exact Mass: 872.40
• IUPAC Name: trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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-pyridin-3-ylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCOCC2)cc1-c1c2c3cc(cc4c3n1CCC4)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1c1cccnc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C48H56N8O6S/c1-28(60-4)42-36(20-32(25-50-42)54-14-16-61-17-15-54)44-37-23-48(2,3)27-62-47(59)38-10-7-13-56(53-38)46(58)39(52-45(57)35-21-33(35)30-8-5-11-49-24-30)22-41-51-40(26-63-41)31-18-29-9-6-12-55(44)43(29)34(37)19-31/h5,8,11,18-20,24-26,28,33,35,38-39,53H,6-7,9-10,12-17,21-23,27H2,1-4H3,(H,52,57)/t28-,33+,35-,38-,39-/m0/s1
• InChIKey: QWPUUNPCUHZAST-PIAMFLESSA-N
• XLogP: 6.16
• TPSA: 153.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.09
LogP ≤ 5	6.16
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-morpholin-4-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-pyridin-3-ylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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-pyridin-3-ylcyclopropane-1-carboxamide (CID 175664278) is trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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-pyridin-3-ylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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-pyridin-3-ylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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-pyridin-3-ylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncc(N2CCOCC2)cc1-c1c2c3cc(cc4c3n1CCC4)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1c1cccnc1)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-morpholin-4-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-pyridin-3-ylcyclopropane-1-carboxamide?

The InChIKey is QWPUUNPCUHZAST-PIAMFLESSA-N. The full InChI is InChI=1S/C48H56N8O6S/c1-28(60-4)42-36(20-32(25-50-42)54-14-16-61-17-15-54)44-37-23-48(2,3)27-62-47(59)38-10-7-13-56(53-38)46(58)39(52-45(57)35-21-33(35)30-8-5-11-49-24-30)22-41-51-40(26-63-41)31-18-29-9-6-12-55(44)43(29)34(37)19-31/h5,8,11,18-20,24-26,28,33,35,38-39,53H,6-7,9-10,12-17,21-23,27H2,1-4H3,(H,52,57)/t28-,33+,35-,38-,39-/m0/s1.

What are the key properties of trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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-pyridin-3-ylcyclopropane-1-carboxamide?

trans-(1S,2S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 873.09 g/mol, XLogP of 6.16, 7 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-morpholin-4-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-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 175664278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).