tert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate

C31H31F6N5O6 — CID 163377304

IUPACtert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CC/C=C\C[C@@H]1COCC(=O)N21
InChIInChI=1S/C31H31F6N5O6/c1-28(2,3)48-27(44)38-21-14-20(30(32,33)34)24-39-23(21)25-40-41-26(47-25)29(31(35,36)37,46-15-18-10-6-4-7-11-18)13-9-5-8-12-19-16-45-17-22(43)42(19)24/h4-8,10-11,14,19H,9,12-13,15-17H2,1-3H3,(H,38,44)/b8-5-/t19-,29?/m1/s1
InChIKeyAKSLLHCBUHWXJW-FTPRYCOVSA-N
MW683.61 g/mol
LogP6.94
Rot. Bonds4

About tert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate

tert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate (PubChem CID 163377304) has the molecular formula C31H31F6N5O6 and a molecular weight of 683.61 g/mol. Its IUPAC name is tert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate
PubChem CID163377304
Molecular FormulaC31H31F6N5O6
Molecular Weight683.61 g/mol
Exact Mass683.22
IUPAC Nametert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CC/C=C\C[C@@H]1COCC(=O)N21
InChIInChI=1S/C31H31F6N5O6/c1-28(2,3)48-27(44)38-21-14-20(30(32,33)34)24-39-23(21)25-40-41-26(47-25)29(31(35,36)37,46-15-18-10-6-4-7-11-18)13-9-5-8-12-19-16-45-17-22(43)42(19)24/h4-8,10-11,14,19H,9,12-13,15-17H2,1-3H3,(H,38,44)/b8-5-/t19-,29?/m1/s1
InChIKeyAKSLLHCBUHWXJW-FTPRYCOVSA-N
XLogP6.94
TPSA128.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.61
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate
CID 169137234
tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane
CID 169137233
17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylic acid
CID 175741293
(6R,9Z)-17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylic acid
CID 163377023
ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate
CID 175741304
tert-butyl N-[(9Z)-6-phenylmethoxy-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,12,14,16,18(22),19-nonaen-21-yl]carbamate
CID 169137149
[(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid
CID 174056209
tert-butyl N-[(6R)-8,13-dioxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
CID 169137353
tert-butyl N-[(8Z)-12,12-dioxo-6-phenylmethoxy-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,8,13(17),14-hexaen-16-yl]carbamate
CID 162772662
tert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
CID 169136779
tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
CID 166966957
tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
CID 163803183

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate?
The IUPAC name of tert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate (CID 163377304) is tert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate?
The canonical SMILES for tert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CC/C=C\C[C@@H]1COCC(=O)N21.
What is the InChIKey of tert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate?
The InChIKey is AKSLLHCBUHWXJW-FTPRYCOVSA-N. The full InChI is InChI=1S/C31H31F6N5O6/c1-28(2,3)48-27(44)38-21-14-20(30(32,33)34)24-39-23(21)25-40-41-26(47-25)29(31(35,36)37,46-15-18-10-6-4-7-11-18)13-9-5-8-12-19-16-45-17-22(43)42(19)24/h4-8,10-11,14,19H,9,12-13,15-17H2,1-3H3,(H,38,44)/b8-5-/t19-,29?/m1/s1.
What are the key properties of tert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate?
tert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate has a molecular weight of 683.61 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate is sourced from PubChem (CID 163377304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).