(2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone

C32H35N5O5 — CID 72694493

IUPAC(2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C32H35N5O5/c1-20-31(40)37-15-7-11-27(36-37)32(41)42-21(2)23-13-14-24-19-33-26(18-25(24)17-23)10-6-12-29(38)35-28(30(39)34-20)16-22-8-4-3-5-9-22/h3-6,8-10,13-14,17-21,27-28,36H,7,11-12,15-16H2,1-2H3,(H,34,39)(H,35,38)/b10-6+/t20-,21+,27-,28-/m0/s1
InChIKeyXMSZCOJKZOTWAU-ANBAYSESSA-N
MW569.66 g/mol
LogP2.98
Rot. Bonds2

About (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (PubChem CID 72694493) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
PubChem CID72694493
Molecular FormulaC32H35N5O5
Molecular Weight569.66 g/mol
Exact Mass569.26
IUPAC Name(2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C32H35N5O5/c1-20-31(40)37-15-7-11-27(36-37)32(41)42-21(2)23-13-14-24-19-33-26(18-25(24)17-23)10-6-12-29(38)35-28(30(39)34-20)16-22-8-4-3-5-9-22/h3-6,8-10,13-14,17-21,27-28,36H,7,11-12,15-16H2,1-2H3,(H,34,39)(H,35,38)/b10-6+/t20-,21+,27-,28-/m0/s1
InChIKeyXMSZCOJKZOTWAU-ANBAYSESSA-N
XLogP2.98
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (CID 72694493) is (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone is C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O.
What is the InChIKey of (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The InChIKey is XMSZCOJKZOTWAU-ANBAYSESSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-20-31(40)37-15-7-11-27(36-37)32(41)42-21(2)23-13-14-24-19-33-26(18-25(24)17-23)10-6-12-29(38)35-28(30(39)34-20)16-22-8-4-3-5-9-22/h3-6,8-10,13-14,17-21,27-28,36H,7,11-12,15-16H2,1-2H3,(H,34,39)(H,35,38)/b10-6+/t20-,21+,27-,28-/m0/s1.
What are the key properties of (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
(2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone has a molecular weight of 569.66 g/mol, XLogP of 2.98, 2 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-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 72694493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).