(1R,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-pentaene-30-carboxylic acid

C31H38F2N4O6 — CID 90442338

IUPAC(1R,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-pentaene-30-carboxylic acid
SMILESCC(C)(C)[C@@H]1NC(=O)O[C@@H]2C[C@@H]3C[C@@H]3[C@H]2CCCCC(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O
InChIInChI=1S/C31H38F2N4O6/c1-30(2,3)25-27(38)37-15-17(14-22(37)28(39)40)42-26-24(34-20-9-4-5-10-21(20)35-26)31(32,33)11-7-6-8-18-19-12-16(19)13-23(18)43-29(41)36-25/h4-5,9-10,16-19,22-23,25H,6-8,11-15H2,1-3H3,(H,36,41)(H,39,40)/t16-,17+,18+,19-,22-,23+,25+/m0/s1
InChIKeySGJCNDDIVNZANS-WOYYWRLUSA-N
MW600.66 g/mol
LogP4.89
Rot. Bonds1

About (1R,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-pentaene-30-carboxylic acid

(1R,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-pentaene-30-carboxylic acid (PubChem CID 90442338) has the molecular formula C31H38F2N4O6 and a molecular weight of 600.66 g/mol. Its IUPAC name is (1R,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-pentaene-30-carboxylic acid.

Molecular Properties

Compound Name(1R,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-pentaene-30-carboxylic acid
PubChem CID90442338
Molecular FormulaC31H38F2N4O6
Molecular Weight600.66 g/mol
Exact Mass600.28
IUPAC Name(1R,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-pentaene-30-carboxylic acid
SMILESCC(C)(C)[C@@H]1NC(=O)O[C@@H]2C[C@@H]3C[C@@H]3[C@H]2CCCCC(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O
InChIInChI=1S/C31H38F2N4O6/c1-30(2,3)25-27(38)37-15-17(14-22(37)28(39)40)42-26-24(34-20-9-4-5-10-21(20)35-26)31(32,33)11-7-6-8-18-19-12-16(19)13-23(18)43-29(41)36-25/h4-5,9-10,16-19,22-23,25H,6-8,11-15H2,1-3H3,(H,36,41)(H,39,40)/t16-,17+,18+,19-,22-,23+,25+/m0/s1
InChIKeySGJCNDDIVNZANS-WOYYWRLUSA-N
XLogP4.89
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.66
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,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-pentaene-30-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,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-pentaene-30-carboxylic acid?
The IUPAC name of (1R,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-pentaene-30-carboxylic acid (CID 90442338) is (1R,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-pentaene-30-carboxylic acid.
What is the SMILES notation for (1R,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-pentaene-30-carboxylic acid?
The canonical SMILES for (1R,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-pentaene-30-carboxylic acid is CC(C)(C)[C@@H]1NC(=O)O[C@@H]2C[C@@H]3C[C@@H]3[C@H]2CCCCC(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O.
What is the InChIKey of (1R,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-pentaene-30-carboxylic acid?
The InChIKey is SGJCNDDIVNZANS-WOYYWRLUSA-N. The full InChI is InChI=1S/C31H38F2N4O6/c1-30(2,3)25-27(38)37-15-17(14-22(37)28(39)40)42-26-24(34-20-9-4-5-10-21(20)35-26)31(32,33)11-7-6-8-18-19-12-16(19)13-23(18)43-29(41)36-25/h4-5,9-10,16-19,22-23,25H,6-8,11-15H2,1-3H3,(H,36,41)(H,39,40)/t16-,17+,18+,19-,22-,23+,25+/m0/s1.
What are the key properties of (1R,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-pentaene-30-carboxylic acid?
(1R,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-pentaene-30-carboxylic acid has a molecular weight of 600.66 g/mol, XLogP of 4.89, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,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-pentaene-30-carboxylic acid is sourced from PubChem (CID 90442338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).