dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate

C29H28N2O8 — CID 16758871

IUPACdimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C1CCOC(=O)C13
InChIInChI=1S/C29H28N2O8/c1-17-21(24(32)36-2)23(19-12-8-5-9-13-19)31-26(34)28(27(35)37-3)20-14-15-38-25(33)22(20)29(31,39-28)30(17)16-18-10-6-4-7-11-18/h4-13,20,22-23H,14-16H2,1-3H3/t20?,22?,23?,28-,29-/m0/s1
InChIKeyXRHDJZBKMGSKTH-ALJWWMGFSA-N
MW532.55 g/mol
LogP2.31
Rot. Bonds5

About dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate

dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate (PubChem CID 16758871) has the molecular formula C29H28N2O8 and a molecular weight of 532.55 g/mol. Its IUPAC name is dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate
PubChem CID16758871
Molecular FormulaC29H28N2O8
Molecular Weight532.55 g/mol
Exact Mass532.18
IUPAC Namedimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C1CCOC(=O)C13
InChIInChI=1S/C29H28N2O8/c1-17-21(24(32)36-2)23(19-12-8-5-9-13-19)31-26(34)28(27(35)37-3)20-14-15-38-25(33)22(20)29(31,39-28)30(17)16-18-10-6-4-7-11-18/h4-13,20,22-23H,14-16H2,1-3H3/t20?,22?,23?,28-,29-/m0/s1
InChIKeyXRHDJZBKMGSKTH-ALJWWMGFSA-N
XLogP2.31
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate?
The IUPAC name of dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate (CID 16758871) is dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate.
What is the SMILES notation for dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate?
The canonical SMILES for dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C1CCOC(=O)C13.
What is the InChIKey of dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate?
The InChIKey is XRHDJZBKMGSKTH-ALJWWMGFSA-N. The full InChI is InChI=1S/C29H28N2O8/c1-17-21(24(32)36-2)23(19-12-8-5-9-13-19)31-26(34)28(27(35)37-3)20-14-15-38-25(33)22(20)29(31,39-28)30(17)16-18-10-6-4-7-11-18/h4-13,20,22-23H,14-16H2,1-3H3/t20?,22?,23?,28-,29-/m0/s1.
What are the key properties of dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate?
dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate has a molecular weight of 532.55 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate is sourced from PubChem (CID 16758871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).