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

C31H32N2O10 — CID 16725279

IUPACdimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-(2-methoxy-2-oxoethyl)-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)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@@H]3C1=C(C(=O)[C@@]3(C)NC(=O)c1ccccc1)[C@@H]2C
InChIInChI=1S/C31H32N2O10/c1-14-20-22-17(23-21(14)27(37)33(28(23)38)13-19(34)41-3)11-16(29(39)42-4)12-18(30(40)43-5)24(22)31(2,25(20)35)32-26(36)15-9-7-6-8-10-15/h6-10,12,14,17-18,21,23-24H,11,13H2,1-5H3,(H,32,36)/t14-,17+,18+,21-,23+,24+,31-/m0/s1
InChIKeyOBRDNQYHGORPFC-IEMPUFDBSA-N
MW592.60 g/mol
LogP1.00
Rot. Bonds6

About dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-(2-methoxy-2-oxoethyl)-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-(2-methoxy-2-oxoethyl)-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 16725279) has the molecular formula C31H32N2O10 and a molecular weight of 592.60 g/mol. Its IUPAC name is dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-(2-methoxy-2-oxoethyl)-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-(2-methoxy-2-oxoethyl)-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 CID16725279
Molecular FormulaC31H32N2O10
Molecular Weight592.60 g/mol
Exact Mass592.21
IUPAC Namedimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-(2-methoxy-2-oxoethyl)-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)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@@H]3C1=C(C(=O)[C@@]3(C)NC(=O)c1ccccc1)[C@@H]2C
InChIInChI=1S/C31H32N2O10/c1-14-20-22-17(23-21(14)27(37)33(28(23)38)13-19(34)41-3)11-16(29(39)42-4)12-18(30(40)43-5)24(22)31(2,25(20)35)32-26(36)15-9-7-6-8-10-15/h6-10,12,14,17-18,21,23-24H,11,13H2,1-5H3,(H,32,36)/t14-,17+,18+,21-,23+,24+,31-/m0/s1
InChIKeyOBRDNQYHGORPFC-IEMPUFDBSA-N
XLogP1.00
TPSA162.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.60
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-(2-methoxy-2-oxoethyl)-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-(2-methoxy-2-oxoethyl)-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-(2-methoxy-2-oxoethyl)-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 16725279) is dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-(2-methoxy-2-oxoethyl)-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-(2-methoxy-2-oxoethyl)-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-(2-methoxy-2-oxoethyl)-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)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@@H]3C1=C(C(=O)[C@@]3(C)NC(=O)c1ccccc1)[C@@H]2C.
What is the InChIKey of dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-(2-methoxy-2-oxoethyl)-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 OBRDNQYHGORPFC-IEMPUFDBSA-N. The full InChI is InChI=1S/C31H32N2O10/c1-14-20-22-17(23-21(14)27(37)33(28(23)38)13-19(34)41-3)11-16(29(39)42-4)12-18(30(40)43-5)24(22)31(2,25(20)35)32-26(36)15-9-7-6-8-10-15/h6-10,12,14,17-18,21,23-24H,11,13H2,1-5H3,(H,32,36)/t14-,17+,18+,21-,23+,24+,31-/m0/s1.
What are the key properties of dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-(2-methoxy-2-oxoethyl)-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-(2-methoxy-2-oxoethyl)-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 592.60 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4R,5R,9S,10R,14S,15R)-3-benzamido-12-(2-methoxy-2-oxoethyl)-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 16725279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).