N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-4-(trifluoromethyl)benzamide

C30H31F3N4O4 — CID 71463527

IUPACN-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCC(NC(=O)[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(C)C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C30H31F3N4O4/c1-18(2)27(37-28(40)21-10-12-23(13-11-21)30(31,32)33)29(41)36-19(3)25(38)17-35-26(39)16-20-7-6-8-22(15-20)24-9-4-5-14-34-24/h4-15,18-19,27H,16-17H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/t19?,27-/m0/s1
InChIKeyQHSSLOSBTWKJFG-NZVRHLSZSA-N
MW568.60 g/mol
LogP3.95
Rot. Bonds11

About N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-4-(trifluoromethyl)benzamide

N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 71463527) has the molecular formula C30H31F3N4O4 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID71463527
Molecular FormulaC30H31F3N4O4
Molecular Weight568.60 g/mol
Exact Mass568.23
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCC(NC(=O)[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(C)C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C30H31F3N4O4/c1-18(2)27(37-28(40)21-10-12-23(13-11-21)30(31,32)33)29(41)36-19(3)25(38)17-35-26(39)16-20-7-6-8-22(15-20)24-9-4-5-14-34-24/h4-15,18-19,27H,16-17H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/t19?,27-/m0/s1
InChIKeyQHSSLOSBTWKJFG-NZVRHLSZSA-N
XLogP3.95
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-4-(trifluoromethyl)benzamide (CID 71463527) is N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-4-(trifluoromethyl)benzamide is CC(NC(=O)[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(C)C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is QHSSLOSBTWKJFG-NZVRHLSZSA-N. The full InChI is InChI=1S/C30H31F3N4O4/c1-18(2)27(37-28(40)21-10-12-23(13-11-21)30(31,32)33)29(41)36-19(3)25(38)17-35-26(39)16-20-7-6-8-22(15-20)24-9-4-5-14-34-24/h4-15,18-19,27H,16-17H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/t19?,27-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-4-(trifluoromethyl)benzamide?
N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 568.60 g/mol, XLogP of 3.95, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 71463527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).