[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

C21H25N3O6 — CID 2124170

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)cc1
InChIInChI=1S/C21H25N3O6/c1-13(2)18(23-19(26)14-7-9-15(29-4)10-8-14)21(28)30-12-17(25)22-20(27)16-6-5-11-24(16)3/h5-11,13,18H,12H2,1-4H3,(H,23,26)(H,22,25,27)/t18-/m0/s1
InChIKeyVAGIFARZJYAPQL-SFHVURJKSA-N
MW415.45 g/mol
LogP1.29
Rot. Bonds8

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 2124170) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID2124170
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)cc1
InChIInChI=1S/C21H25N3O6/c1-13(2)18(23-19(26)14-7-9-15(29-4)10-8-14)21(28)30-12-17(25)22-20(27)16-6-5-11-24(16)3/h5-11,13,18H,12H2,1-4H3,(H,23,26)(H,22,25,27)/t18-/m0/s1
InChIKeyVAGIFARZJYAPQL-SFHVURJKSA-N
XLogP1.29
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (CID 2124170) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is COc1ccc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)cc1.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is VAGIFARZJYAPQL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-13(2)18(23-19(26)14-7-9-15(29-4)10-8-14)21(28)30-12-17(25)22-20(27)16-6-5-11-24(16)3/h5-11,13,18H,12H2,1-4H3,(H,23,26)(H,22,25,27)/t18-/m0/s1.
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 415.45 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 2124170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).