ethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate

C26H30N2O6 — CID 171857313

IUPACethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(C(O)C(O)CNC(=O)OCc3ccccc3)c2C)cc1
InChIInChI=1S/C26H30N2O6/c1-4-33-25(31)20-10-12-21(13-11-20)28-17(2)14-22(18(28)3)24(30)23(29)15-27-26(32)34-16-19-8-6-5-7-9-19/h5-14,23-24,29-30H,4,15-16H2,1-3H3,(H,27,32)
InChIKeyBYNYKXXOWHXPTJ-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.59
Rot. Bonds9

About ethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 171857313) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is ethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID171857313
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Nameethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(C(O)C(O)CNC(=O)OCc3ccccc3)c2C)cc1
InChIInChI=1S/C26H30N2O6/c1-4-33-25(31)20-10-12-21(13-11-20)28-17(2)14-22(18(28)3)24(30)23(29)15-27-26(32)34-16-19-8-6-5-7-9-19/h5-14,23-24,29-30H,4,15-16H2,1-3H3,(H,27,32)
InChIKeyBYNYKXXOWHXPTJ-UHFFFAOYSA-N
XLogP3.59
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 170835564
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid
CID 171856230
9H-fluoren-9-ylmethyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2,3-dihydroxypropyl]carbamate
CID 170835559
benzyl N-[3-(2-amino-5-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855969
3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171856383
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate
CID 171856200
benzyl N-[2,3-dihydroxy-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856434
benzyl N-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl]carbamate
CID 171857292
benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate
CID 171856199
benzyl N-[2,3-dihydroxy-3-(5-methoxy-2-methylphenyl)propyl]carbamate
CID 171855851
benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate
CID 171855417

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 171857313) is ethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(C(O)C(O)CNC(=O)OCc3ccccc3)c2C)cc1.
What is the InChIKey of ethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is BYNYKXXOWHXPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-4-33-25(31)20-10-12-21(13-11-20)28-17(2)14-22(18(28)3)24(30)23(29)15-27-26(32)34-16-19-8-6-5-7-9-19/h5-14,23-24,29-30H,4,15-16H2,1-3H3,(H,27,32).
What are the key properties of ethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate?
ethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 466.53 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 171857313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).