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

C34H31F3N4O4 — CID 71463526

IUPACN-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C34H31F3N4O4/c1-22(30(42)21-39-31(43)20-24-10-7-11-26(18-24)28-12-5-6-17-38-28)40-33(45)29(19-23-8-3-2-4-9-23)41-32(44)25-13-15-27(16-14-25)34(35,36)37/h2-18,22,29H,19-21H2,1H3,(H,39,43)(H,40,45)(H,41,44)/t22?,29-/m0/s1
InChIKeyMFKDQBYQJMCGMB-JKDDQTOVSA-N
MW616.64 g/mol
LogP4.54
Rot. Bonds12

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

N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 71463526) has the molecular formula C34H31F3N4O4 and a molecular weight of 616.64 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID71463526
Molecular FormulaC34H31F3N4O4
Molecular Weight616.64 g/mol
Exact Mass616.23
IUPAC NameN-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C34H31F3N4O4/c1-22(30(42)21-39-31(43)20-24-10-7-11-26(18-24)28-12-5-6-17-38-28)40-33(45)29(19-23-8-3-2-4-9-23)41-32(44)25-13-15-27(16-14-25)34(35,36)37/h2-18,22,29H,19-21H2,1H3,(H,39,43)(H,40,45)(H,41,44)/t22?,29-/m0/s1
InChIKeyMFKDQBYQJMCGMB-JKDDQTOVSA-N
XLogP4.54
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.64
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide (CID 71463526) is N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide is CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1.
What is the InChIKey of N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is MFKDQBYQJMCGMB-JKDDQTOVSA-N. The full InChI is InChI=1S/C34H31F3N4O4/c1-22(30(42)21-39-31(43)20-24-10-7-11-26(18-24)28-12-5-6-17-38-28)40-33(45)29(19-23-8-3-2-4-9-23)41-32(44)25-13-15-27(16-14-25)34(35,36)37/h2-18,22,29H,19-21H2,1H3,(H,39,43)(H,40,45)(H,41,44)/t22?,29-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide?
N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 616.64 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 71463526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).