methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate

C32H40N2O4 — CID 67304752

IUPACmethyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](OCc3ccccc3)C(=O)OC)cc2)c1
InChIInChI=1S/C32H40N2O4/c1-4-5-6-7-11-21-33-32(36)34(2)29-16-12-15-28(23-29)27-19-17-25(18-20-27)22-30(31(35)37-3)38-24-26-13-9-8-10-14-26/h8-10,12-20,23,30H,4-7,11,21-22,24H2,1-3H3,(H,33,36)/t30-/m0/s1
InChIKeyYCEFGWUZGFEDLJ-PMERELPUSA-N
MW516.68 g/mol
LogP6.77
Rot. Bonds14

About methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate

methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate (PubChem CID 67304752) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate
PubChem CID67304752
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Namemethyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](OCc3ccccc3)C(=O)OC)cc2)c1
InChIInChI=1S/C32H40N2O4/c1-4-5-6-7-11-21-33-32(36)34(2)29-16-12-15-28(23-29)27-19-17-25(18-20-27)22-30(31(35)37-3)38-24-26-13-9-8-10-14-26/h8-10,12-20,23,30H,4-7,11,21-22,24H2,1-3H3,(H,33,36)/t30-/m0/s1
InChIKeyYCEFGWUZGFEDLJ-PMERELPUSA-N
XLogP6.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate
CID 11597634
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid
CID 67304404
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303
2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67304943
1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea
CID 10256573
(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68959382
1-methyl-1-(3-phenylphenyl)-3-propylurea
CID 141125806
(2S)-2-ethoxy-3-[2-fluoro-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11582792
naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 91352781
(2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide
CID 10010407

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate?
The IUPAC name of methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate (CID 67304752) is methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate.
What is the SMILES notation for methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate?
The canonical SMILES for methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](OCc3ccccc3)C(=O)OC)cc2)c1.
What is the InChIKey of methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate?
The InChIKey is YCEFGWUZGFEDLJ-PMERELPUSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-4-5-6-7-11-21-33-32(36)34(2)29-16-12-15-28(23-29)27-19-17-25(18-20-27)22-30(31(35)37-3)38-24-26-13-9-8-10-14-26/h8-10,12-20,23,30H,4-7,11,21-22,24H2,1-3H3,(H,33,36)/t30-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate?
methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate has a molecular weight of 516.68 g/mol, XLogP of 6.77, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate is sourced from PubChem (CID 67304752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).