trans-(1S,2S)-N-[(7R,11S,13R,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxospiro[16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-6,1'-cyclopropane]-7-yl]-2-methylcyclopropane-1-carboxamide

C42H50N6O5S — CID 176804543

About trans-(1S,2S)-N-[(7R,11S,13R,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxospiro[16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-6,1'-cyclopropane]-7-yl]-2-methylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(7R,11S,13R,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxospiro[16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-6,1'-cyclopropane]-7-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 176804543) has the molecular formula C42H50N6O5S and a molecular weight of 750.97 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(7R,11S,13R,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxospiro[16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-6,1'-cyclopropane]-7-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[(7R,11S,13R,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxospiro[16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-6,1'-cyclopropane]-7-yl]-2-methylcyclopropane-1-carboxamide
• PubChem CID: 176804543
• Molecular Formula: C42H50N6O5S
• Molecular Weight: 750.97 g/mol
• Exact Mass: 750.36
• IUPAC Name: trans-(1S,2S)-N-[(7R,11S,13R,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxospiro[16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-6,1'-cyclopropane]-7-yl]-2-methylcyclopropane-1-carboxamide
• SMILES: CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1csc(n1)C1(CC1)[C@@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1C[C@H]3C[C@H]3[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C42H50N6O5S/c1-7-47-32-11-10-24-16-29(32)30(35(47)26-9-8-14-43-33(26)23(3)52-6)18-41(4,5)21-53-39(51)34-28-17-25(28)19-48(46-34)38(50)36(45-37(49)27-15-22(27)2)42(12-13-42)40-44-31(24)20-54-40/h8-11,14,16,20,22-23,25,27-28,34,36,46H,7,12-13,15,17-19,21H2,1-6H3,(H,45,49)/t22-,23?,25+,27-,28+,34-,36-/m0/s1
• InChIKey: OKHOLUGDHBWSAI-CDSOHRROSA-N
• XLogP: 6.20
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.97
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(7R,11S,13R,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxospiro[16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-6,1'-cyclopropane]-7-yl]-2-methylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[(7R,11S,13R,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxospiro[16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-6,1'-cyclopropane]-7-yl]-2-methylcyclopropane-1-carboxamide (CID 176804543) is trans-(1S,2S)-N-[(7R,11S,13R,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxospiro[16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-6,1'-cyclopropane]-7-yl]-2-methylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[(7R,11S,13R,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxospiro[16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-6,1'-cyclopropane]-7-yl]-2-methylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[(7R,11S,13R,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxospiro[16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-6,1'-cyclopropane]-7-yl]-2-methylcyclopropane-1-carboxamide is CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1csc(n1)C1(CC1)[C@@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1C[C@H]3C[C@H]3[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of trans-(1S,2S)-N-[(7R,11S,13R,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxospiro[16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-6,1'-cyclopropane]-7-yl]-2-methylcyclopropane-1-carboxamide?

The InChIKey is OKHOLUGDHBWSAI-CDSOHRROSA-N. The full InChI is InChI=1S/C42H50N6O5S/c1-7-47-32-11-10-24-16-29(32)30(35(47)26-9-8-14-43-33(26)23(3)52-6)18-41(4,5)21-53-39(51)34-28-17-25(28)19-48(46-34)38(50)36(45-37(49)27-15-22(27)2)42(12-13-42)40-44-31(24)20-54-40/h8-11,14,16,20,22-23,25,27-28,34,36,46H,7,12-13,15,17-19,21H2,1-6H3,(H,45,49)/t22-,23?,25+,27-,28+,34-,36-/m0/s1.

What are the key properties of trans-(1S,2S)-N-[(7R,11S,13R,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxospiro[16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-6,1'-cyclopropane]-7-yl]-2-methylcyclopropane-1-carboxamide?

trans-(1S,2S)-N-[(7R,11S,13R,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxospiro[16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-6,1'-cyclopropane]-7-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 750.97 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[(7R,11S,13R,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-8,15-dioxospiro[16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-6,1'-cyclopropane]-7-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 176804543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).