tert-butyl (3S)-4-[16,19-difluoro-9-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyloxy]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate

C39H66F2N6O8 — CID 174019160

About tert-butyl (3S)-4-[16,19-difluoro-9-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyloxy]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[16,19-difluoro-9-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyloxy]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 174019160) has the molecular formula C39H66F2N6O8 and a molecular weight of 784.99 g/mol. Its IUPAC name is tert-butyl (3S)-4-[16,19-difluoro-9-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyloxy]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[16,19-difluoro-9-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyloxy]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 174019160
• Molecular Formula: C39H66F2N6O8
• Molecular Weight: 784.99 g/mol
• Exact Mass: 784.49
• IUPAC Name: tert-butyl (3S)-4-[16,19-difluoro-9-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyloxy]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate
• SMILES: CC(C)C1NCCC2C(OC(=O)OC(C)(C)C)C(O)COC3CCCC(F)C3C3NC4C(CC3F)C(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)NC(=O)N4C21
• InChI: InChI=1S/C39H66F2N6O8/c1-20(2)29-31-22(13-14-42-29)32(53-37(51)55-39(7,8)9)26(48)19-52-27-12-10-11-24(40)28(27)30-25(41)17-23-33(44-35(49)47(31)34(23)43-30)46-16-15-45(18-21(46)3)36(50)54-38(4,5)6/h20-34,42-43,48H,10-19H2,1-9H3,(H,44,49)/t21-,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?/m0/s1
• InChIKey: YHHYNWKHLNXZAC-VXMNLGIFSA-N
• XLogP: 4.14
• TPSA: 154.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.99
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[16,19-difluoro-9-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyloxy]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[16,19-difluoro-9-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyloxy]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate (CID 174019160) is tert-butyl (3S)-4-[16,19-difluoro-9-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyloxy]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[16,19-difluoro-9-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyloxy]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[16,19-difluoro-9-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyloxy]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate is CC(C)C1NCCC2C(OC(=O)OC(C)(C)C)C(O)COC3CCCC(F)C3C3NC4C(CC3F)C(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)NC(=O)N4C21.

What is the InChIKey of tert-butyl (3S)-4-[16,19-difluoro-9-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyloxy]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is YHHYNWKHLNXZAC-VXMNLGIFSA-N. The full InChI is InChI=1S/C39H66F2N6O8/c1-20(2)29-31-22(13-14-42-29)32(53-37(51)55-39(7,8)9)26(48)19-52-27-12-10-11-24(40)28(27)30-25(41)17-23-33(44-35(49)47(31)34(23)43-30)46-16-15-45(18-21(46)3)36(50)54-38(4,5)6/h20-34,42-43,48H,10-19H2,1-9H3,(H,44,49)/t21-,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?/m0/s1.

What are the key properties of tert-butyl (3S)-4-[16,19-difluoro-9-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyloxy]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[16,19-difluoro-9-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyloxy]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 784.99 g/mol, XLogP of 4.14, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[16,19-difluoro-9-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyloxy]-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 174019160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).