(1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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]-3-oxabicyclo[3.1.0]hexane-6-carboxamide

C44H53N7O8S — CID 175664225

About (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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]-3-oxabicyclo[3.1.0]hexane-6-carboxamide

(1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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]-3-oxabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 175664225) has the molecular formula C44H53N7O8S and a molecular weight of 840.02 g/mol. Its IUPAC name is (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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]-3-oxabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

• Compound Name: (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
• PubChem CID: 175664225
• Molecular Formula: C44H53N7O8S
• Molecular Weight: 840.02 g/mol
• Exact Mass: 839.37
• IUPAC Name: (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCOCC2)cc1-c1c2c3cc(cc4c3n1CCO4)-c1csc(n1)C[C@H](NC(=O)C1[C@H]3COC[C@@H]13)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C44H53N7O8S/c1-24(55-4)38-28(16-26(19-45-38)49-8-11-56-12-9-49)39-29-18-44(2,3)23-59-43(54)32-6-5-7-51(48-32)42(53)33(47-41(52)37-30-20-57-21-31(30)37)17-36-46-34(22-60-36)25-14-27(29)40-35(15-25)58-13-10-50(39)40/h14-16,19,22,24,30-33,37,48H,5-13,17-18,20-21,23H2,1-4H3,(H,47,52)/t24-,30-,31+,32-,33-,37?/m0/s1
• InChIKey: WNHJUQPYZOUWEM-JFVMTDITSA-N
• XLogP: 4.30
• TPSA: 158.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.02
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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]-3-oxabicyclo[3.1.0]hexane-6-carboxamide?

The IUPAC name of (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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]-3-oxabicyclo[3.1.0]hexane-6-carboxamide (CID 175664225) is (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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]-3-oxabicyclo[3.1.0]hexane-6-carboxamide.

What is the SMILES notation for (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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]-3-oxabicyclo[3.1.0]hexane-6-carboxamide?

The canonical SMILES for (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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]-3-oxabicyclo[3.1.0]hexane-6-carboxamide is CO[C@@H](C)c1ncc(N2CCOCC2)cc1-c1c2c3cc(cc4c3n1CCO4)-c1csc(n1)C[C@H](NC(=O)C1[C@H]3COC[C@@H]13)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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]-3-oxabicyclo[3.1.0]hexane-6-carboxamide?

The InChIKey is WNHJUQPYZOUWEM-JFVMTDITSA-N. The full InChI is InChI=1S/C44H53N7O8S/c1-24(55-4)38-28(16-26(19-45-38)49-8-11-56-12-9-49)39-29-18-44(2,3)23-59-43(54)32-6-5-7-51(48-32)42(53)33(47-41(52)37-30-20-57-21-31(30)37)17-36-46-34(22-60-36)25-14-27(29)40-35(15-25)58-13-10-50(39)40/h14-16,19,22,24,30-33,37,48H,5-13,17-18,20-21,23H2,1-4H3,(H,47,52)/t24-,30-,31+,32-,33-,37?/m0/s1.

What are the key properties of (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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]-3-oxabicyclo[3.1.0]hexane-6-carboxamide?

(1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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]-3-oxabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 840.02 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-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]-3-oxabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 175664225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).