tert-butyl N-[(3S,9S,11E,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate

C46H56F2N6O6 — CID 58695678

IUPACtert-butyl N-[(3S,9S,11E,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2Cc2c3n(c4cc(F)ccc24)CCn2c-3c(c3ccc(F)cc32)C[C@@H]2CCCN2C1=O
InChIInChI=1S/C46H56F2N6O6/c1-45(2,3)59-43(57)49-35-13-7-8-14-36(50-44(58)60-46(4,5)6)42(56)52-20-10-12-30(52)26-34-32-18-16-28(48)24-38(32)54-22-21-53-37-23-27(47)15-17-31(37)33(39(53)40(34)54)25-29-11-9-19-51(29)41(35)55/h7-8,15-18,23-24,29-30,35-36H,9-14,19-22,25-26H2,1-6H3,(H,49,57)(H,50,58)/b8-7+/t29-,30-,35-,36?/m0/s1
InChIKeyQCDVQTYYHGACSD-PHNQDOFQSA-N
MW826.99 g/mol
LogP7.76
Rot. Bonds2

About tert-butyl N-[(3S,9S,11E,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate

tert-butyl N-[(3S,9S,11E,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate (PubChem CID 58695678) has the molecular formula C46H56F2N6O6 and a molecular weight of 826.99 g/mol. Its IUPAC name is tert-butyl N-[(3S,9S,11E,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,9S,11E,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate
PubChem CID58695678
Molecular FormulaC46H56F2N6O6
Molecular Weight826.99 g/mol
Exact Mass826.42
IUPAC Nametert-butyl N-[(3S,9S,11E,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2Cc2c3n(c4cc(F)ccc24)CCn2c-3c(c3ccc(F)cc32)C[C@@H]2CCCN2C1=O
InChIInChI=1S/C46H56F2N6O6/c1-45(2,3)59-43(57)49-35-13-7-8-14-36(50-44(58)60-46(4,5)6)42(56)52-20-10-12-30(52)26-34-32-18-16-28(48)24-38(32)54-22-21-53-37-23-27(47)15-17-31(37)33(39(53)40(34)54)25-29-11-9-19-51(29)41(35)55/h7-8,15-18,23-24,29-30,35-36H,9-14,19-22,25-26H2,1-6H3,(H,49,57)(H,50,58)/b8-7+/t29-,30-,35-,36?/m0/s1
InChIKeyQCDVQTYYHGACSD-PHNQDOFQSA-N
XLogP7.76
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.99
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S,9S,11E,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,9S,11E,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,9S,11E,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate (CID 58695678) is tert-butyl N-[(3S,9S,11E,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,9S,11E,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,9S,11E,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate is CC(C)(C)OC(=O)NC1C/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2Cc2c3n(c4cc(F)ccc24)CCn2c-3c(c3ccc(F)cc32)C[C@@H]2CCCN2C1=O.
What is the InChIKey of tert-butyl N-[(3S,9S,11E,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate?
The InChIKey is QCDVQTYYHGACSD-PHNQDOFQSA-N. The full InChI is InChI=1S/C46H56F2N6O6/c1-45(2,3)59-43(57)49-35-13-7-8-14-36(50-44(58)60-46(4,5)6)42(56)52-20-10-12-30(52)26-34-32-18-16-28(48)24-38(32)54-22-21-53-37-23-27(47)15-17-31(37)33(39(53)40(34)54)25-29-11-9-19-51(29)41(35)55/h7-8,15-18,23-24,29-30,35-36H,9-14,19-22,25-26H2,1-6H3,(H,49,57)(H,50,58)/b8-7+/t29-,30-,35-,36?/m0/s1.
What are the key properties of tert-butyl N-[(3S,9S,11E,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate?
tert-butyl N-[(3S,9S,11E,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate has a molecular weight of 826.99 g/mol, XLogP of 7.76, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,9S,11E,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate is sourced from PubChem (CID 58695678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).