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

C29H30N2O8 — CID 16725275

IUPACdimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-3,12,15-trimethyl-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(C)C(=O)[C@@H]2[C@@H]3C1
InChIInChI=1S/C29H30N2O8/c1-13-18-20-16(21-19(13)25(34)31(3)26(21)35)11-15(27(36)38-4)12-17(28(37)39-5)22(20)29(2,23(18)32)30-24(33)14-9-7-6-8-10-14/h6-10,12-13,16-17,19,21-22H,11H2,1-5H3,(H,30,33)/t13-,16+,17+,19-,21+,22+,29-/m0/s1
InChIKeyZWTANGMDXKVTTO-XHDYLRHVSA-N
MW534.57 g/mol
LogP1.46
Rot. Bonds4

About dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-3,12,15-trimethyl-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-3,12,15-trimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate (PubChem CID 16725275) has the molecular formula C29H30N2O8 and a molecular weight of 534.57 g/mol. Its IUPAC name is dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-3,12,15-trimethyl-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-3,12,15-trimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
PubChem CID16725275
Molecular FormulaC29H30N2O8
Molecular Weight534.57 g/mol
Exact Mass534.20
IUPAC Namedimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-3,12,15-trimethyl-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(C)C(=O)[C@@H]2[C@@H]3C1
InChIInChI=1S/C29H30N2O8/c1-13-18-20-16(21-19(13)25(34)31(3)26(21)35)11-15(27(36)38-4)12-17(28(37)39-5)22(20)29(2,23(18)32)30-24(33)14-9-7-6-8-10-14/h6-10,12-13,16-17,19,21-22H,11H2,1-5H3,(H,30,33)/t13-,16+,17+,19-,21+,22+,29-/m0/s1
InChIKeyZWTANGMDXKVTTO-XHDYLRHVSA-N
XLogP1.46
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 51.46
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-3,12,15-trimethyl-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-3,12,15-trimethyl-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-3,12,15-trimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate (CID 16725275) is dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-3,12,15-trimethyl-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-3,12,15-trimethyl-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-3,12,15-trimethyl-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(C)C(=O)[C@@H]2[C@@H]3C1.
What is the InChIKey of dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-3,12,15-trimethyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate?
The InChIKey is ZWTANGMDXKVTTO-XHDYLRHVSA-N. The full InChI is InChI=1S/C29H30N2O8/c1-13-18-20-16(21-19(13)25(34)31(3)26(21)35)11-15(27(36)38-4)12-17(28(37)39-5)22(20)29(2,23(18)32)30-24(33)14-9-7-6-8-10-14/h6-10,12-13,16-17,19,21-22H,11H2,1-5H3,(H,30,33)/t13-,16+,17+,19-,21+,22+,29-/m0/s1.
What are the key properties of dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-3,12,15-trimethyl-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-3,12,15-trimethyl-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 534.57 g/mol, XLogP of 1.46, 4 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-3,12,15-trimethyl-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 16725275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).