diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate

C38H51N4O12P — CID 10169536

IUPACdiethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)NCC(CNC(=O)c2cc(C(=O)OCC)cc(C(=O)OCC)c2)OP(OCCC#N)N(C(C)C)C(C)C)cc(C(=O)OCC)c1
InChIInChI=1S/C38H51N4O12P/c1-9-49-35(45)28-16-26(17-29(20-28)36(46)50-10-2)33(43)40-22-32(54-55(53-15-13-14-39)42(24(5)6)25(7)8)23-41-34(44)27-18-30(37(47)51-11-3)21-31(19-27)38(48)52-12-4/h16-21,24-25,32H,9-13,15,22-23H2,1-8H3,(H,40,43)(H,41,44)
InChIKeyVKMVLFPHOKPNKJ-UHFFFAOYSA-N
MW786.82 g/mol
LogP5.21
Rot. Bonds22

About diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate

diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate (PubChem CID 10169536) has the molecular formula C38H51N4O12P and a molecular weight of 786.82 g/mol. Its IUPAC name is diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate
PubChem CID10169536
Molecular FormulaC38H51N4O12P
Molecular Weight786.82 g/mol
Exact Mass786.32
IUPAC Namediethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)NCC(CNC(=O)c2cc(C(=O)OCC)cc(C(=O)OCC)c2)OP(OCCC#N)N(C(C)C)C(C)C)cc(C(=O)OCC)c1
InChIInChI=1S/C38H51N4O12P/c1-9-49-35(45)28-16-26(17-29(20-28)36(46)50-10-2)33(43)40-22-32(54-55(53-15-13-14-39)42(24(5)6)25(7)8)23-41-34(44)27-18-30(37(47)51-11-3)21-31(19-27)38(48)52-12-4/h16-21,24-25,32H,9-13,15,22-23H2,1-8H3,(H,40,43)(H,41,44)
InChIKeyVKMVLFPHOKPNKJ-UHFFFAOYSA-N
XLogP5.21
TPSA208.89 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.82
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate (CID 10169536) is diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(C(=O)NCC(CNC(=O)c2cc(C(=O)OCC)cc(C(=O)OCC)c2)OP(OCCC#N)N(C(C)C)C(C)C)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate?
The InChIKey is VKMVLFPHOKPNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N4O12P/c1-9-49-35(45)28-16-26(17-29(20-28)36(46)50-10-2)33(43)40-22-32(54-55(53-15-13-14-39)42(24(5)6)25(7)8)23-41-34(44)27-18-30(37(47)51-11-3)21-31(19-27)38(48)52-12-4/h16-21,24-25,32H,9-13,15,22-23H2,1-8H3,(H,40,43)(H,41,44).
What are the key properties of diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate?
diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate has a molecular weight of 786.82 g/mol, XLogP of 5.21, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 10169536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).