tert-butyl N-[(9Z,12S)-6-hydroxy-6-(oxan-4-yl)-18-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaen-20-yl]carbamate

C28H36F3N5O5 — CID 163377122

IUPACtert-butyl N-[(9Z,12S)-6-hydroxy-6-(oxan-4-yl)-18-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaen-20-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C1CCOCC1)CC/C=C\C[C@@H]1CCCN21
InChIInChI=1S/C28H36F3N5O5/c1-26(2,3)41-25(37)32-20-16-19(28(29,30)31)22-33-21(20)23-34-35-24(40-23)27(38,17-10-14-39-15-11-17)12-6-4-5-8-18-9-7-13-36(18)22/h4-5,16-18,38H,6-15H2,1-3H3,(H,32,37)/b5-4-/t18-,27?/m1/s1
InChIKeyMFRHECSKTZCUJR-UFQGEJBNSA-N
MW579.62 g/mol
LogP5.82
Rot. Bonds2

About tert-butyl N-[(9Z,12S)-6-hydroxy-6-(oxan-4-yl)-18-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaen-20-yl]carbamate

tert-butyl N-[(9Z,12S)-6-hydroxy-6-(oxan-4-yl)-18-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaen-20-yl]carbamate (PubChem CID 163377122) has the molecular formula C28H36F3N5O5 and a molecular weight of 579.62 g/mol. Its IUPAC name is tert-butyl N-[(9Z,12S)-6-hydroxy-6-(oxan-4-yl)-18-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaen-20-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(9Z,12S)-6-hydroxy-6-(oxan-4-yl)-18-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaen-20-yl]carbamate
PubChem CID163377122
Molecular FormulaC28H36F3N5O5
Molecular Weight579.62 g/mol
Exact Mass579.27
IUPAC Nametert-butyl N-[(9Z,12S)-6-hydroxy-6-(oxan-4-yl)-18-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaen-20-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C1CCOCC1)CC/C=C\C[C@@H]1CCCN21
InChIInChI=1S/C28H36F3N5O5/c1-26(2,3)41-25(37)32-20-16-19(28(29,30)31)22-33-21(20)23-34-35-24(40-23)27(38,17-10-14-39-15-11-17)12-6-4-5-8-18-9-7-13-36(18)22/h4-5,16-18,38H,6-15H2,1-3H3,(H,32,37)/b5-4-/t18-,27?/m1/s1
InChIKeyMFRHECSKTZCUJR-UFQGEJBNSA-N
XLogP5.82
TPSA122.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(9Z,12S)-6-hydroxy-6-(oxan-4-yl)-18-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaen-20-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(15R)-10-fluoro-6-hydroxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7(25),8,10,20(24),21-octaen-23-yl]carbamate
CID 163377320
tert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate
CID 163377135
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
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
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
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
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
(12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol
CID 163376960
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
tert-butyl N-[(8E)-6-phenylmethoxy-14-(trifluoromethyl)-12,18-dioxa-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,8,13(17),14-hexaen-16-yl]carbamate;ethane
CID 169126089

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(9Z,12S)-6-hydroxy-6-(oxan-4-yl)-18-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaen-20-yl]carbamate?
The IUPAC name of tert-butyl N-[(9Z,12S)-6-hydroxy-6-(oxan-4-yl)-18-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaen-20-yl]carbamate (CID 163377122) is tert-butyl N-[(9Z,12S)-6-hydroxy-6-(oxan-4-yl)-18-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaen-20-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(9Z,12S)-6-hydroxy-6-(oxan-4-yl)-18-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaen-20-yl]carbamate?
The canonical SMILES for tert-butyl N-[(9Z,12S)-6-hydroxy-6-(oxan-4-yl)-18-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaen-20-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C1CCOCC1)CC/C=C\C[C@@H]1CCCN21.
What is the InChIKey of tert-butyl N-[(9Z,12S)-6-hydroxy-6-(oxan-4-yl)-18-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaen-20-yl]carbamate?
The InChIKey is MFRHECSKTZCUJR-UFQGEJBNSA-N. The full InChI is InChI=1S/C28H36F3N5O5/c1-26(2,3)41-25(37)32-20-16-19(28(29,30)31)22-33-21(20)23-34-35-24(40-23)27(38,17-10-14-39-15-11-17)12-6-4-5-8-18-9-7-13-36(18)22/h4-5,16-18,38H,6-15H2,1-3H3,(H,32,37)/b5-4-/t18-,27?/m1/s1.
What are the key properties of tert-butyl N-[(9Z,12S)-6-hydroxy-6-(oxan-4-yl)-18-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaen-20-yl]carbamate?
tert-butyl N-[(9Z,12S)-6-hydroxy-6-(oxan-4-yl)-18-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaen-20-yl]carbamate has a molecular weight of 579.62 g/mol, XLogP of 5.82, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(9Z,12S)-6-hydroxy-6-(oxan-4-yl)-18-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaen-20-yl]carbamate is sourced from PubChem (CID 163377122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).