dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate

C35H34N2O8 — CID 16725285

IUPACdimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
SMILESCOC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@@]2(C)NC(=O)c2ccccc2)[C@H](C)[C@@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]2[C@@H]3C1
InChIInChI=1S/C35H34N2O8/c1-18-24-26-22(27-25(18)31(40)37(32(27)41)17-19-11-7-5-8-12-19)15-21(33(42)44-3)16-23(34(43)45-4)28(26)35(2,29(24)38)36-30(39)20-13-9-6-10-14-20/h5-14,16,18,22-23,25,27-28H,15,17H2,1-4H3,(H,36,39)/t18-,22+,23+,25-,27+,28+,35-/m0/s1
InChIKeyMUMFCXCVULKQRL-QGVCEBEASA-N
MW610.66 g/mol
LogP3.03
Rot. Bonds6

About dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate

dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate (PubChem CID 16725285) has the molecular formula C35H34N2O8 and a molecular weight of 610.66 g/mol. Its IUPAC name is dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
PubChem CID16725285
Molecular FormulaC35H34N2O8
Molecular Weight610.66 g/mol
Exact Mass610.23
IUPAC Namedimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
SMILESCOC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@@]2(C)NC(=O)c2ccccc2)[C@H](C)[C@@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]2[C@@H]3C1
InChIInChI=1S/C35H34N2O8/c1-18-24-26-22(27-25(18)31(40)37(32(27)41)17-19-11-7-5-8-12-19)15-21(33(42)44-3)16-23(34(43)45-4)28(26)35(2,29(24)38)36-30(39)20-13-9-6-10-14-20/h5-14,16,18,22-23,25,27-28H,15,17H2,1-4H3,(H,36,39)/t18-,22+,23+,25-,27+,28+,35-/m0/s1
InChIKeyMUMFCXCVULKQRL-QGVCEBEASA-N
XLogP3.03
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.66
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate?
The IUPAC name of dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate (CID 16725285) is dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate?
The canonical SMILES for dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate is COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@@]2(C)NC(=O)c2ccccc2)[C@H](C)[C@@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]2[C@@H]3C1.
What is the InChIKey of dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate?
The InChIKey is MUMFCXCVULKQRL-QGVCEBEASA-N. The full InChI is InChI=1S/C35H34N2O8/c1-18-24-26-22(27-25(18)31(40)37(32(27)41)17-19-11-7-5-8-12-19)15-21(33(42)44-3)16-23(34(43)45-4)28(26)35(2,29(24)38)36-30(39)20-13-9-6-10-14-20/h5-14,16,18,22-23,25,27-28H,15,17H2,1-4H3,(H,36,39)/t18-,22+,23+,25-,27+,28+,35-/m0/s1.
What are the key properties of dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate?
dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate has a molecular weight of 610.66 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-benzyl-3,15-dimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate is sourced from PubChem (CID 16725285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).