methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate

C37H36ClN3O9 — CID 69332859

IUPACmethyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
SMILESCOC(=O)c1ccc(OC(Oc2ccc(C(=O)OC)cc2)(C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(OC)c2)N2CCCC2)cc1
InChIInChI=1S/C37H36ClN3O9/c1-46-32-22-24(10-19-31(32)40-36(45)39-30-9-5-4-8-29(30)38)23-33(42)37(41-20-6-7-21-41,49-27-15-11-25(12-16-27)34(43)47-2)50-28-17-13-26(14-18-28)35(44)48-3/h4-5,8-19,22H,6-7,20-21,23H2,1-3H3,(H2,39,40,45)
InChIKeyRIOLNFSJFOJYBZ-UHFFFAOYSA-N
MW702.16 g/mol
LogP6.59
Rot. Bonds13

About methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate

methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate (PubChem CID 69332859) has the molecular formula C37H36ClN3O9 and a molecular weight of 702.16 g/mol. Its IUPAC name is methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
PubChem CID69332859
Molecular FormulaC37H36ClN3O9
Molecular Weight702.16 g/mol
Exact Mass701.21
IUPAC Namemethyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
SMILESCOC(=O)c1ccc(OC(Oc2ccc(C(=O)OC)cc2)(C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(OC)c2)N2CCCC2)cc1
InChIInChI=1S/C37H36ClN3O9/c1-46-32-22-24(10-19-31(32)40-36(45)39-30-9-5-4-8-29(30)38)23-33(42)37(41-20-6-7-21-41,49-27-15-11-25(12-16-27)34(43)47-2)50-28-17-13-26(14-18-28)35(44)48-3/h4-5,8-19,22H,6-7,20-21,23H2,1-3H3,(H2,39,40,45)
InChIKeyRIOLNFSJFOJYBZ-UHFFFAOYSA-N
XLogP6.59
TPSA141.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.16
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
CID 23512296
methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 20737837
4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512003
methyl 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-phenylpyrrolidin-2-yl]methoxy]benzoate
CID 23511850
methyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate
CID 139939681
methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate
CID 20737844
4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid
CID 20738273
4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid
CID 23512499
methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate
CID 69332906
4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid
CID 70000116
2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid
CID 20737979
3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 20738095

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate?
The IUPAC name of methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate (CID 69332859) is methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate.
What is the SMILES notation for methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate?
The canonical SMILES for methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate is COC(=O)c1ccc(OC(Oc2ccc(C(=O)OC)cc2)(C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(OC)c2)N2CCCC2)cc1.
What is the InChIKey of methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate?
The InChIKey is RIOLNFSJFOJYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClN3O9/c1-46-32-22-24(10-19-31(32)40-36(45)39-30-9-5-4-8-29(30)38)23-33(42)37(41-20-6-7-21-41,49-27-15-11-25(12-16-27)34(43)47-2)50-28-17-13-26(14-18-28)35(44)48-3/h4-5,8-19,22H,6-7,20-21,23H2,1-3H3,(H2,39,40,45).
What are the key properties of methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate?
methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate has a molecular weight of 702.16 g/mol, XLogP of 6.59, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate is sourced from PubChem (CID 69332859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).