(2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

C31H39N5O5 — CID 118175737

IUPAC(2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](C2CCC2)OC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C31H39N5O5/c1-18-23-13-12-21-11-10-20(17-25(21)34-23)14-15-31(3,4)30(40)41-26(22-7-5-8-22)28(38)33-19(2)29(39)36-16-6-9-24(35-36)27(37)32-18/h10-15,17-19,22,24,26,35H,5-9,16H2,1-4H3,(H,32,37)(H,33,38)/b15-14+/t18-,19+,24+,26+/m1/s1
InChIKeyKKULOCXHXDLVMI-GUQAJDTPSA-N
MW561.68 g/mol
LogP3.18
Rot. Bonds1

About (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (PubChem CID 118175737) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
PubChem CID118175737
Molecular FormulaC31H39N5O5
Molecular Weight561.68 g/mol
Exact Mass561.30
IUPAC Name(2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](C2CCC2)OC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C31H39N5O5/c1-18-23-13-12-21-11-10-20(17-25(21)34-23)14-15-31(3,4)30(40)41-26(22-7-5-8-22)28(38)33-19(2)29(39)36-16-6-9-24(35-36)27(37)32-18/h10-15,17-19,22,24,26,35H,5-9,16H2,1-4H3,(H,32,37)(H,33,38)/b15-14+/t18-,19+,24+,26+/m1/s1
InChIKeyKKULOCXHXDLVMI-GUQAJDTPSA-N
XLogP3.18
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone 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 (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (CID 118175737) is (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is C[C@@H]1NC(=O)[C@H](C2CCC2)OC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C1=O.
What is the InChIKey of (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The InChIKey is KKULOCXHXDLVMI-GUQAJDTPSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-18-23-13-12-21-11-10-20(17-25(21)34-23)14-15-31(3,4)30(40)41-26(22-7-5-8-22)28(38)33-19(2)29(39)36-16-6-9-24(35-36)27(37)32-18/h10-15,17-19,22,24,26,35H,5-9,16H2,1-4H3,(H,32,37)(H,33,38)/b15-14+/t18-,19+,24+,26+/m1/s1.
What are the key properties of (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
(2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone has a molecular weight of 561.68 g/mol, XLogP of 3.18, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 118175737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).