methyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate

C33H40N4O12 — CID 15840385

IUPACmethyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc(Cc2cc(C(=O)NCCC(=O)OC)cc(C(=O)NCCC(=O)OC)c2)cc(C(=O)NCCC(=O)OC)c1
InChIInChI=1S/C33H40N4O12/c1-46-26(38)5-9-34-30(42)22-14-20(15-23(18-22)31(43)35-10-6-27(39)47-2)13-21-16-24(32(44)36-11-7-28(40)48-3)19-25(17-21)33(45)37-12-8-29(41)49-4/h14-19H,5-13H2,1-4H3,(H,34,42)(H,35,43)(H,36,44)(H,37,45)
InChIKeyFEBHLQHWJCQGTF-UHFFFAOYSA-N
MW684.70 g/mol
LogP0.45
Rot. Bonds18

About methyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate

methyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate (PubChem CID 15840385) has the molecular formula C33H40N4O12 and a molecular weight of 684.70 g/mol. Its IUPAC name is methyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate
PubChem CID15840385
Molecular FormulaC33H40N4O12
Molecular Weight684.70 g/mol
Exact Mass684.26
IUPAC Namemethyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc(Cc2cc(C(=O)NCCC(=O)OC)cc(C(=O)NCCC(=O)OC)c2)cc(C(=O)NCCC(=O)OC)c1
InChIInChI=1S/C33H40N4O12/c1-46-26(38)5-9-34-30(42)22-14-20(15-23(18-22)31(43)35-10-6-27(39)47-2)13-21-16-24(32(44)36-11-7-28(40)48-3)19-25(17-21)33(45)37-12-8-29(41)49-4/h14-19H,5-13H2,1-4H3,(H,34,42)(H,35,43)(H,36,44)(H,37,45)
InChIKeyFEBHLQHWJCQGTF-UHFFFAOYSA-N
XLogP0.45
TPSA221.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.70
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-[(3-carbamoylbenzoyl)amino]propanoate
CID 47159745
methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
CID 43665854
methyl 3-[(5-aminopyridine-3-carbonyl)amino]propanoate
CID 110488353
methyl 3-[(5-fluoropyridine-3-carbonyl)amino]propanoate
CID 115694530
methyl 3-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]propanoate
CID 113379816
methyl 3-[(4-amino-3-fluorobenzoyl)amino]propanoate
CID 55103215
methyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate
CID 104782478
methyl 3-[[4-(4-methoxyphenoxy)benzoyl]amino]propanoate
CID 46989444
methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate
CID 144633275
methyl 3-(1H-indole-5-carbonylamino)propanoate
CID 63718794
methyl 6-[(2,6-dichloropyridine-4-carbonyl)amino]hexanoate
CID 103605118
methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate
CID 67485224

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate (CID 15840385) is methyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1cc(Cc2cc(C(=O)NCCC(=O)OC)cc(C(=O)NCCC(=O)OC)c2)cc(C(=O)NCCC(=O)OC)c1.
What is the InChIKey of methyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate?
The InChIKey is FEBHLQHWJCQGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O12/c1-46-26(38)5-9-34-30(42)22-14-20(15-23(18-22)31(43)35-10-6-27(39)47-2)13-21-16-24(32(44)36-11-7-28(40)48-3)19-25(17-21)33(45)37-12-8-29(41)49-4/h14-19H,5-13H2,1-4H3,(H,34,42)(H,35,43)(H,36,44)(H,37,45).
What are the key properties of methyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate?
methyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate has a molecular weight of 684.70 g/mol, XLogP of 0.45, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate is sourced from PubChem (CID 15840385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).