(3S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-17,17,22-trimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,32-tetrazaheptacyclo[23.3.1.12,5.19,13.110,12.019,27.021,26]dotriaconta-1(28),2,5(32),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropene-1-carboxamide

C49H57N7O7S — CID 178173153

About (3S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-17,17,22-trimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,32-tetrazaheptacyclo[23.3.1.12,5.19,13.110,12.019,27.021,26]dotriaconta-1(28),2,5(32),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropene-1-carboxamide

(3S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-17,17,22-trimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,32-tetrazaheptacyclo[23.3.1.12,5.19,13.110,12.019,27.021,26]dotriaconta-1(28),2,5(32),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropene-1-carboxamide (PubChem CID 178173153) has the molecular formula C49H57N7O7S and a molecular weight of 888.10 g/mol. Its IUPAC name is (3S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-17,17,22-trimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,32-tetrazaheptacyclo[23.3.1.12,5.19,13.110,12.019,27.021,26]dotriaconta-1(28),2,5(32),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropene-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-17,17,22-trimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,32-tetrazaheptacyclo[23.3.1.12,5.19,13.110,12.019,27.021,26]dotriaconta-1(28),2,5(32),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropene-1-carboxamide
• PubChem CID: 178173153
• Molecular Formula: C49H57N7O7S
• Molecular Weight: 888.10 g/mol
• Exact Mass: 887.40
• IUPAC Name: (3S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-17,17,22-trimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,32-tetrazaheptacyclo[23.3.1.12,5.19,13.110,12.019,27.021,26]dotriaconta-1(28),2,5(32),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropene-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(C#CCN2CCOCC2)cc1-c1c2c3cc(cc4c3n1C(C)CO4)-c1csc(n1)C[C@H](NC(=O)C1=C(C)[C@@H]1C)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2
• InChI: InChI=1S/C49H57N7O7S/c1-26-23-62-39-19-31-18-34-36(44(55(26)45(34)39)35-15-30(22-50-42(35)29(4)60-7)9-8-10-54-11-13-61-14-12-54)21-49(5,6)25-63-48(59)43-32-16-33(17-32)56(53-43)47(58)37(20-40-51-38(31)24-64-40)52-46(57)41-27(2)28(41)3/h15,18-19,22,24,26-27,29,32-33,37,43,53H,10-14,16-17,20-21,23,25H2,1-7H3,(H,52,57)/t26?,27-,29-,32?,33?,37-,43-/m0/s1
• InChIKey: IZQSYARRLOYMJN-UJFFNJHISA-N
• XLogP: 5.78
• TPSA: 149.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.10
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-17,17,22-trimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,32-tetrazaheptacyclo[23.3.1.12,5.19,13.110,12.019,27.021,26]dotriaconta-1(28),2,5(32),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropene-1-carboxamide?

The IUPAC name of (3S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-17,17,22-trimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,32-tetrazaheptacyclo[23.3.1.12,5.19,13.110,12.019,27.021,26]dotriaconta-1(28),2,5(32),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropene-1-carboxamide (CID 178173153) is (3S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-17,17,22-trimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,32-tetrazaheptacyclo[23.3.1.12,5.19,13.110,12.019,27.021,26]dotriaconta-1(28),2,5(32),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropene-1-carboxamide.

What is the SMILES notation for (3S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-17,17,22-trimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,32-tetrazaheptacyclo[23.3.1.12,5.19,13.110,12.019,27.021,26]dotriaconta-1(28),2,5(32),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropene-1-carboxamide?

The canonical SMILES for (3S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-17,17,22-trimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,32-tetrazaheptacyclo[23.3.1.12,5.19,13.110,12.019,27.021,26]dotriaconta-1(28),2,5(32),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropene-1-carboxamide is CO[C@@H](C)c1ncc(C#CCN2CCOCC2)cc1-c1c2c3cc(cc4c3n1C(C)CO4)-c1csc(n1)C[C@H](NC(=O)C1=C(C)[C@@H]1C)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2.

What is the InChIKey of (3S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-17,17,22-trimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,32-tetrazaheptacyclo[23.3.1.12,5.19,13.110,12.019,27.021,26]dotriaconta-1(28),2,5(32),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropene-1-carboxamide?

The InChIKey is IZQSYARRLOYMJN-UJFFNJHISA-N. The full InChI is InChI=1S/C49H57N7O7S/c1-26-23-62-39-19-31-18-34-36(44(55(26)45(34)39)35-15-30(22-50-42(35)29(4)60-7)9-8-10-54-11-13-61-14-12-54)21-49(5,6)25-63-48(59)43-32-16-33(17-32)56(53-43)47(58)37(20-40-51-38(31)24-64-40)52-46(57)41-27(2)28(41)3/h15,18-19,22,24,26-27,29,32-33,37,43,53H,10-14,16-17,20-21,23,25H2,1-7H3,(H,52,57)/t26?,27-,29-,32?,33?,37-,43-/m0/s1.

What are the key properties of (3S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-17,17,22-trimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,32-tetrazaheptacyclo[23.3.1.12,5.19,13.110,12.019,27.021,26]dotriaconta-1(28),2,5(32),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropene-1-carboxamide?

(3S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-17,17,22-trimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,32-tetrazaheptacyclo[23.3.1.12,5.19,13.110,12.019,27.021,26]dotriaconta-1(28),2,5(32),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropene-1-carboxamide has a molecular weight of 888.10 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-17,17,22-trimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,32-tetrazaheptacyclo[23.3.1.12,5.19,13.110,12.019,27.021,26]dotriaconta-1(28),2,5(32),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropene-1-carboxamide is sourced from PubChem (CID 178173153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).