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

C31H33F3N4O4 — CID 71463525

IUPACN-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC(C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C31H33F3N4O4/c1-19(2)15-26(38-29(41)22-10-12-24(13-11-22)31(32,33)34)30(42)37-20(3)27(39)18-36-28(40)17-21-7-6-8-23(16-21)25-9-4-5-14-35-25/h4-14,16,19-20,26H,15,17-18H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)/t20?,26-/m0/s1
InChIKeyDNPXBKDRCWMFFM-GHZUAHJPSA-N
MW582.62 g/mol
LogP4.34
Rot. Bonds12

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

N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 71463525) has the molecular formula C31H33F3N4O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID71463525
Molecular FormulaC31H33F3N4O4
Molecular Weight582.62 g/mol
Exact Mass582.25
IUPAC NameN-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC(C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C31H33F3N4O4/c1-19(2)15-26(38-29(41)22-10-12-24(13-11-22)31(32,33)34)30(42)37-20(3)27(39)18-36-28(40)17-21-7-6-8-23(16-21)25-9-4-5-14-35-25/h4-14,16,19-20,26H,15,17-18H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)/t20?,26-/m0/s1
InChIKeyDNPXBKDRCWMFFM-GHZUAHJPSA-N
XLogP4.34
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.62
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)benzamide (CID 71463525) is N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)benzamide is CC(C)C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC(C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1.
What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is DNPXBKDRCWMFFM-GHZUAHJPSA-N. The full InChI is InChI=1S/C31H33F3N4O4/c1-19(2)15-26(38-29(41)22-10-12-24(13-11-22)31(32,33)34)30(42)37-20(3)27(39)18-36-28(40)17-21-7-6-8-23(16-21)25-9-4-5-14-35-25/h4-14,16,19-20,26H,15,17-18H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)/t20?,26-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)benzamide?
N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 582.62 g/mol, XLogP of 4.34, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 71463525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).