methyl (1R,14E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11,14-hexaene-30-carboxylate

C32H38F2N4O6 — CID 90445691

IUPACmethyl (1R,14E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11,14-hexaene-30-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@@H]3C[C@@H]3[C@H]1CC/C=C/C(F)(F)c1nc3ccccc3nc1O2
InChIInChI=1S/C32H38F2N4O6/c1-31(2,3)26-28(39)38-16-18(15-23(38)29(40)42-4)43-27-25(35-21-10-5-6-11-22(21)36-27)32(33,34)12-8-7-9-19-20-13-17(20)14-24(19)44-30(41)37-26/h5-6,8,10-12,17-20,23-24,26H,7,9,13-16H2,1-4H3,(H,37,41)/b12-8+/t17-,18+,19+,20-,23-,24+,26+/m0/s1
InChIKeyRHPVAJIXDAMYEJ-NJJPIFPJSA-N
MW612.67 g/mol
LogP4.76
Rot. Bonds1

About methyl (1R,14E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11,14-hexaene-30-carboxylate

methyl (1R,14E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11,14-hexaene-30-carboxylate (PubChem CID 90445691) has the molecular formula C32H38F2N4O6 and a molecular weight of 612.67 g/mol. Its IUPAC name is methyl (1R,14E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11,14-hexaene-30-carboxylate.

Molecular Properties

Compound Namemethyl (1R,14E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11,14-hexaene-30-carboxylate
PubChem CID90445691
Molecular FormulaC32H38F2N4O6
Molecular Weight612.67 g/mol
Exact Mass612.28
IUPAC Namemethyl (1R,14E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11,14-hexaene-30-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@@H]3C[C@@H]3[C@H]1CC/C=C/C(F)(F)c1nc3ccccc3nc1O2
InChIInChI=1S/C32H38F2N4O6/c1-31(2,3)26-28(39)38-16-18(15-23(38)29(40)42-4)43-27-25(35-21-10-5-6-11-22(21)36-27)32(33,34)12-8-7-9-19-20-13-17(20)14-24(19)44-30(41)37-26/h5-6,8,10-12,17-20,23-24,26H,7,9,13-16H2,1-4H3,(H,37,41)/b12-8+/t17-,18+,19+,20-,23-,24+,26+/m0/s1
InChIKeyRHPVAJIXDAMYEJ-NJJPIFPJSA-N
XLogP4.76
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.67
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1R,14E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11,14-hexaene-30-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,14E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11,14-hexaene-30-carboxylate?
The IUPAC name of methyl (1R,14E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11,14-hexaene-30-carboxylate (CID 90445691) is methyl (1R,14E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11,14-hexaene-30-carboxylate.
What is the SMILES notation for methyl (1R,14E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11,14-hexaene-30-carboxylate?
The canonical SMILES for methyl (1R,14E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11,14-hexaene-30-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@@H]3C[C@@H]3[C@H]1CC/C=C/C(F)(F)c1nc3ccccc3nc1O2.
What is the InChIKey of methyl (1R,14E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11,14-hexaene-30-carboxylate?
The InChIKey is RHPVAJIXDAMYEJ-NJJPIFPJSA-N. The full InChI is InChI=1S/C32H38F2N4O6/c1-31(2,3)26-28(39)38-16-18(15-23(38)29(40)42-4)43-27-25(35-21-10-5-6-11-22(21)36-27)32(33,34)12-8-7-9-19-20-13-17(20)14-24(19)44-30(41)37-26/h5-6,8,10-12,17-20,23-24,26H,7,9,13-16H2,1-4H3,(H,37,41)/b12-8+/t17-,18+,19+,20-,23-,24+,26+/m0/s1.
What are the key properties of methyl (1R,14E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11,14-hexaene-30-carboxylate?
methyl (1R,14E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11,14-hexaene-30-carboxylate has a molecular weight of 612.67 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,14E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11,14-hexaene-30-carboxylate is sourced from PubChem (CID 90445691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).