(2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-17,17,27,27-tetramethyl-8,14-dioxo-6-(4,4,4-trifluorobutyl)-15-oxa-4-thia-9,21,29-triaza-27-azoniahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide

C54H69F3N7O7S+ — CID 178173176

About (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-17,17,27,27-tetramethyl-8,14-dioxo-6-(4,4,4-trifluorobutyl)-15-oxa-4-thia-9,21,29-triaza-27-azoniahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide

(2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-17,17,27,27-tetramethyl-8,14-dioxo-6-(4,4,4-trifluorobutyl)-15-oxa-4-thia-9,21,29-triaza-27-azoniahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide (PubChem CID 178173176) has the molecular formula C54H69F3N7O7S+ and a molecular weight of 1017.25 g/mol. Its IUPAC name is (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-17,17,27,27-tetramethyl-8,14-dioxo-6-(4,4,4-trifluorobutyl)-15-oxa-4-thia-9,21,29-triaza-27-azoniahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-17,17,27,27-tetramethyl-8,14-dioxo-6-(4,4,4-trifluorobutyl)-15-oxa-4-thia-9,21,29-triaza-27-azoniahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide
• PubChem CID: 178173176
• Molecular Formula: C54H69F3N7O7S+
• Molecular Weight: 1017.25 g/mol
• Exact Mass: 1016.49
• IUPAC Name: (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-17,17,27,27-tetramethyl-8,14-dioxo-6-(4,4,4-trifluorobutyl)-15-oxa-4-thia-9,21,29-triaza-27-azoniahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide
• SMILES: CCn1c(-c2cc(C#C[C@@H](C)N3CCOCC3)cnc2[C@@H](C)OC)c2c3cc(ccc31)-c1csc(n1)[C@@H](CCCC(F)(F)F)[C@@H](NC(=O)[C@H]1OC[C@@H]1C)C(=O)N1C3CC(C3)[C@@H](C(=O)OCC(C)(C)C2)[N+]1(C)C
• InChI: InChI=1S/C54H68F3N7O7S/c1-10-62-43-16-15-35-25-39(43)41(46(62)40-22-34(27-58-44(40)33(4)68-9)14-13-32(3)61-18-20-69-21-19-61)26-53(5,6)30-71-52(67)47-36-23-37(24-36)63(64(47,7)8)51(66)45(60-49(65)48-31(2)28-70-48)38(12-11-17-54(55,56)57)50-59-42(35)29-72-50/h15-16,22,25,27,29,31-33,36-38,45,47-48H,10-12,17-21,23-24,26,28,30H2,1-9H3/p+1/t31-,32+,33+,36?,37?,38-,45+,47-,48-/m0/s1
• InChIKey: NGIWSQSDKDCBKF-NAPOZTKDSA-O
• XLogP: 8.07
• TPSA: 137.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.25
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-17,17,27,27-tetramethyl-8,14-dioxo-6-(4,4,4-trifluorobutyl)-15-oxa-4-thia-9,21,29-triaza-27-azoniahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide?

The IUPAC name of (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-17,17,27,27-tetramethyl-8,14-dioxo-6-(4,4,4-trifluorobutyl)-15-oxa-4-thia-9,21,29-triaza-27-azoniahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide (CID 178173176) is (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-17,17,27,27-tetramethyl-8,14-dioxo-6-(4,4,4-trifluorobutyl)-15-oxa-4-thia-9,21,29-triaza-27-azoniahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide.

What is the SMILES notation for (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-17,17,27,27-tetramethyl-8,14-dioxo-6-(4,4,4-trifluorobutyl)-15-oxa-4-thia-9,21,29-triaza-27-azoniahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide?

The canonical SMILES for (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-17,17,27,27-tetramethyl-8,14-dioxo-6-(4,4,4-trifluorobutyl)-15-oxa-4-thia-9,21,29-triaza-27-azoniahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide is CCn1c(-c2cc(C#C[C@@H](C)N3CCOCC3)cnc2[C@@H](C)OC)c2c3cc(ccc31)-c1csc(n1)[C@@H](CCCC(F)(F)F)[C@@H](NC(=O)[C@H]1OC[C@@H]1C)C(=O)N1C3CC(C3)[C@@H](C(=O)OCC(C)(C)C2)[N+]1(C)C.

What is the InChIKey of (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-17,17,27,27-tetramethyl-8,14-dioxo-6-(4,4,4-trifluorobutyl)-15-oxa-4-thia-9,21,29-triaza-27-azoniahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide?

The InChIKey is NGIWSQSDKDCBKF-NAPOZTKDSA-O. The full InChI is InChI=1S/C54H68F3N7O7S/c1-10-62-43-16-15-35-25-39(43)41(46(62)40-22-34(27-58-44(40)33(4)68-9)14-13-32(3)61-18-20-69-21-19-61)26-53(5,6)30-71-52(67)47-36-23-37(24-36)63(64(47,7)8)51(66)45(60-49(65)48-31(2)28-70-48)38(12-11-17-54(55,56)57)50-59-42(35)29-72-50/h15-16,22,25,27,29,31-33,36-38,45,47-48H,10-12,17-21,23-24,26,28,30H2,1-9H3/p+1/t31-,32+,33+,36?,37?,38-,45+,47-,48-/m0/s1.

What are the key properties of (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-17,17,27,27-tetramethyl-8,14-dioxo-6-(4,4,4-trifluorobutyl)-15-oxa-4-thia-9,21,29-triaza-27-azoniahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide?

(2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-17,17,27,27-tetramethyl-8,14-dioxo-6-(4,4,4-trifluorobutyl)-15-oxa-4-thia-9,21,29-triaza-27-azoniahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide has a molecular weight of 1017.25 g/mol, XLogP of 8.07, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-17,17,27,27-tetramethyl-8,14-dioxo-6-(4,4,4-trifluorobutyl)-15-oxa-4-thia-9,21,29-triaza-27-azoniahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide is sourced from PubChem (CID 178173176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).