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

C20H22FN3O5 — CID 7824740

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NC(=O)c1cccn1C
InChIInChI=1S/C20H22FN3O5/c1-12(2)17(23-18(26)13-6-8-14(21)9-7-13)20(28)29-11-16(25)22-19(27)15-5-4-10-24(15)3/h4-10,12,17H,11H2,1-3H3,(H,23,26)(H,22,25,27)/t17-/m0/s1
InChIKeyFJBOHXMAQCZPAB-KRWDZBQOSA-N
MW403.41 g/mol
LogP1.42
Rot. Bonds7

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

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 7824740) has the molecular formula C20H22FN3O5 and a molecular weight of 403.41 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID7824740
Molecular FormulaC20H22FN3O5
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NC(=O)c1cccn1C
InChIInChI=1S/C20H22FN3O5/c1-12(2)17(23-18(26)13-6-8-14(21)9-7-13)20(28)29-11-16(25)22-19(27)15-5-4-10-24(15)3/h4-10,12,17H,11H2,1-3H3,(H,23,26)(H,22,25,27)/t17-/m0/s1
InChIKeyFJBOHXMAQCZPAB-KRWDZBQOSA-N
XLogP1.42
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (CID 7824740) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NC(=O)c1cccn1C.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is FJBOHXMAQCZPAB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22FN3O5/c1-12(2)17(23-18(26)13-6-8-14(21)9-7-13)20(28)29-11-16(25)22-19(27)15-5-4-10-24(15)3/h4-10,12,17H,11H2,1-3H3,(H,23,26)(H,22,25,27)/t17-/m0/s1.
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 403.41 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7824740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).