ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate

C28H32N2O5 — CID 139750326

IUPACethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(C(=O)c2cccc(NC(=O)OCc3ccccc3)c2)c(C(C)C)c1
InChIInChI=1S/C28H32N2O5/c1-4-34-26(31)14-9-15-30-17-24(20(2)3)25(18-30)27(32)22-12-8-13-23(16-22)29-28(33)35-19-21-10-6-5-7-11-21/h5-8,10-13,16-18,20H,4,9,14-15,19H2,1-3H3,(H,29,33)
InChIKeyBBBGKLJHFBTYTF-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.93
Rot. Bonds11

About ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate

ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate (PubChem CID 139750326) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
PubChem CID139750326
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Nameethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(C(=O)c2cccc(NC(=O)OCc3ccccc3)c2)c(C(C)C)c1
InChIInChI=1S/C28H32N2O5/c1-4-34-26(31)14-9-15-30-17-24(20(2)3)25(18-30)27(32)22-12-8-13-23(16-22)29-28(33)35-19-21-10-6-5-7-11-21/h5-8,10-13,16-18,20H,4,9,14-15,19H2,1-3H3,(H,29,33)
InChIKeyBBBGKLJHFBTYTF-UHFFFAOYSA-N
XLogP5.93
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate with MolForge

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Related Compounds

ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750189
ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate
CID 10854797
ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate
CID 10736988
sodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750081
sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750322
benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate
CID 139750268
ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate
CID 10688680
ethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate
CID 139959841
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate
CID 158070429
benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate
CID 101435911
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate (CID 139750326) is ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate is CCOC(=O)CCCn1cc(C(=O)c2cccc(NC(=O)OCc3ccccc3)c2)c(C(C)C)c1.
What is the InChIKey of ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
The InChIKey is BBBGKLJHFBTYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-4-34-26(31)14-9-15-30-17-24(20(2)3)25(18-30)27(32)22-12-8-13-23(16-22)29-28(33)35-19-21-10-6-5-7-11-21/h5-8,10-13,16-18,20H,4,9,14-15,19H2,1-3H3,(H,29,33).
What are the key properties of ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate has a molecular weight of 476.57 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate is sourced from PubChem (CID 139750326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).