(2S)-2-amino-N-[4-[(5-benzoyl-1-methylpyrrol-2-yl)methyl]-3-fluorophenyl]-3-methylbutanamide

C24H26FN3O2 — CID 70102783

IUPAC(2S)-2-amino-N-[4-[(5-benzoyl-1-methylpyrrol-2-yl)methyl]-3-fluorophenyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(Cc2ccc(C(=O)c3ccccc3)n2C)c(F)c1
InChIInChI=1S/C24H26FN3O2/c1-15(2)22(26)24(30)27-18-10-9-17(20(25)14-18)13-19-11-12-21(28(19)3)23(29)16-7-5-4-6-8-16/h4-12,14-15,22H,13,26H2,1-3H3,(H,27,30)/t22-/m0/s1
InChIKeyKXBQFICQZPLEBZ-QFIPXVFZSA-N
MW407.49 g/mol
LogP3.91
Rot. Bonds7

About (2S)-2-amino-N-[4-[(5-benzoyl-1-methylpyrrol-2-yl)methyl]-3-fluorophenyl]-3-methylbutanamide

(2S)-2-amino-N-[4-[(5-benzoyl-1-methylpyrrol-2-yl)methyl]-3-fluorophenyl]-3-methylbutanamide (PubChem CID 70102783) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[(5-benzoyl-1-methylpyrrol-2-yl)methyl]-3-fluorophenyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[(5-benzoyl-1-methylpyrrol-2-yl)methyl]-3-fluorophenyl]-3-methylbutanamide
PubChem CID70102783
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name(2S)-2-amino-N-[4-[(5-benzoyl-1-methylpyrrol-2-yl)methyl]-3-fluorophenyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(Cc2ccc(C(=O)c3ccccc3)n2C)c(F)c1
InChIInChI=1S/C24H26FN3O2/c1-15(2)22(26)24(30)27-18-10-9-17(20(25)14-18)13-19-11-12-21(28(19)3)23(29)16-7-5-4-6-8-16/h4-12,14-15,22H,13,26H2,1-3H3,(H,27,30)/t22-/m0/s1
InChIKeyKXBQFICQZPLEBZ-QFIPXVFZSA-N
XLogP3.91
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(4-chloro-3-fluorophenyl)-3-methylbutanamide
CID 43708823
(2R)-2-amino-N-(3-bromo-4-fluorophenyl)-3-methylbutanamide
CID 104778265
(2R)-2-amino-3-methyl-N-naphthalen-2-ylbutanamide
CID 671224
2-amino-N-(4-bromo-3-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119280061
(2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide
CID 113264021
2-amino-3-methyl-N-phenylbutanamide;hydrochloride
CID 53409039
(2R)-N-(3-acetylphenyl)-2-amino-3-methylbutanamide
CID 79013260
5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide
CID 61180405
5-[(2-amino-3-methylbutanoyl)amino]-2-fluorobenzamide
CID 43706561
2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide
CID 43712924
2-[2-fluoro-4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]phenyl]acetic acid
CID 122109856
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide
CID 60945442

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[(5-benzoyl-1-methylpyrrol-2-yl)methyl]-3-fluorophenyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[4-[(5-benzoyl-1-methylpyrrol-2-yl)methyl]-3-fluorophenyl]-3-methylbutanamide (CID 70102783) is (2S)-2-amino-N-[4-[(5-benzoyl-1-methylpyrrol-2-yl)methyl]-3-fluorophenyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[(5-benzoyl-1-methylpyrrol-2-yl)methyl]-3-fluorophenyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[(5-benzoyl-1-methylpyrrol-2-yl)methyl]-3-fluorophenyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)Nc1ccc(Cc2ccc(C(=O)c3ccccc3)n2C)c(F)c1.
What is the InChIKey of (2S)-2-amino-N-[4-[(5-benzoyl-1-methylpyrrol-2-yl)methyl]-3-fluorophenyl]-3-methylbutanamide?
The InChIKey is KXBQFICQZPLEBZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-15(2)22(26)24(30)27-18-10-9-17(20(25)14-18)13-19-11-12-21(28(19)3)23(29)16-7-5-4-6-8-16/h4-12,14-15,22H,13,26H2,1-3H3,(H,27,30)/t22-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[(5-benzoyl-1-methylpyrrol-2-yl)methyl]-3-fluorophenyl]-3-methylbutanamide?
(2S)-2-amino-N-[4-[(5-benzoyl-1-methylpyrrol-2-yl)methyl]-3-fluorophenyl]-3-methylbutanamide has a molecular weight of 407.49 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[(5-benzoyl-1-methylpyrrol-2-yl)methyl]-3-fluorophenyl]-3-methylbutanamide is sourced from PubChem (CID 70102783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).