[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H29N3O6 — CID 55405500

IUPAC[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1cc(C(=O)COC(=O)CCNC(=O)OC(C)(C)C)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C23H29N3O6/c1-15-13-18(16(2)26(15)25-21(29)17-9-7-6-8-10-17)19(27)14-31-20(28)11-12-24-22(30)32-23(3,4)5/h6-10,13H,11-12,14H2,1-5H3,(H,24,30)(H,25,29)
InChIKeyANLAGBNZWQQSEX-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.13
Rot. Bonds8

About [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 55405500) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID55405500
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1cc(C(=O)COC(=O)CCNC(=O)OC(C)(C)C)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C23H29N3O6/c1-15-13-18(16(2)26(15)25-21(29)17-9-7-6-8-10-17)19(27)14-31-20(28)11-12-24-22(30)32-23(3,4)5/h6-10,13H,11-12,14H2,1-5H3,(H,24,30)(H,25,29)
InChIKeyANLAGBNZWQQSEX-UHFFFAOYSA-N
XLogP3.13
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 40683266
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734573
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 46794771
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 46609973
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 46676207
[2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734835
[2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734293
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197621
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640598
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947660
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-benzamidoacetate
CID 7783390
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827031

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 55405500) is [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1cc(C(=O)COC(=O)CCNC(=O)OC(C)(C)C)c(C)n1NC(=O)c1ccccc1.
What is the InChIKey of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ANLAGBNZWQQSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-15-13-18(16(2)26(15)25-21(29)17-9-7-6-8-10-17)19(27)14-31-20(28)11-12-24-22(30)32-23(3,4)5/h6-10,13H,11-12,14H2,1-5H3,(H,24,30)(H,25,29).
What are the key properties of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 443.50 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 55405500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).