tert-butyl N-[(7S,14S)-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-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-hexaen-7-yl]carbamate

C40H48F2N6O6S — CID 176804707

About tert-butyl N-[(7S,14S)-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-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-hexaen-7-yl]carbamate

tert-butyl N-[(7S,14S)-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-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-hexaen-7-yl]carbamate (PubChem CID 176804707) has the molecular formula C40H48F2N6O6S and a molecular weight of 778.92 g/mol. Its IUPAC name is tert-butyl N-[(7S,14S)-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-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-hexaen-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(7S,14S)-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-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-hexaen-7-yl]carbamate
• PubChem CID: 176804707
• Molecular Formula: C40H48F2N6O6S
• Molecular Weight: 778.92 g/mol
• Exact Mass: 778.33
• IUPAC Name: tert-butyl N-[(7S,14S)-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-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-hexaen-7-yl]carbamate
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC3C([C@H](N1)C(=O)OCC(C)(C)C2)C3(F)F
• InChI: InChI=1S/C40H48F2N6O6S/c1-9-47-29-13-12-22-15-24(29)25(34(47)23-11-10-14-43-32(23)21(2)52-8)17-39(6,7)20-53-36(50)33-31-26(40(31,41)42)18-48(46-33)35(49)27(16-30-44-28(22)19-55-30)45-37(51)54-38(3,4)5/h10-15,19,21,26-27,31,33,46H,9,16-18,20H2,1-8H3,(H,45,51)/t21-,26?,27-,31?,33-/m0/s1
• InChIKey: YEJYBAVIDSNAFK-SWVXVPKLSA-N
• XLogP: 6.71
• TPSA: 136.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.92
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7S,14S)-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-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-hexaen-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(7S,14S)-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-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-hexaen-7-yl]carbamate (CID 176804707) is tert-butyl N-[(7S,14S)-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-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-hexaen-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(7S,14S)-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-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-hexaen-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(7S,14S)-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-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-hexaen-7-yl]carbamate is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC3C([C@H](N1)C(=O)OCC(C)(C)C2)C3(F)F.

What is the InChIKey of tert-butyl N-[(7S,14S)-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-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-hexaen-7-yl]carbamate?

The InChIKey is YEJYBAVIDSNAFK-SWVXVPKLSA-N. The full InChI is InChI=1S/C40H48F2N6O6S/c1-9-47-29-13-12-22-15-24(29)25(34(47)23-11-10-14-43-32(23)21(2)52-8)17-39(6,7)20-53-36(50)33-31-26(40(31,41)42)18-48(46-33)35(49)27(16-30-44-28(22)19-55-30)45-37(51)54-38(3,4)5/h10-15,19,21,26-27,31,33,46H,9,16-18,20H2,1-8H3,(H,45,51)/t21-,26?,27-,31?,33-/m0/s1.

What are the key properties of tert-butyl N-[(7S,14S)-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-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-hexaen-7-yl]carbamate?

tert-butyl N-[(7S,14S)-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-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-hexaen-7-yl]carbamate has a molecular weight of 778.92 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(7S,14S)-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-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-hexaen-7-yl]carbamate is sourced from PubChem (CID 176804707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).