(2S)-2-acetamido-4-methyl-N-[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]pentanamide

C25H32N4O4 — CID 71463522

IUPAC(2S)-2-acetamido-4-methyl-N-[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C25H32N4O4/c1-16(2)12-22(29-18(4)30)25(33)28-17(3)23(31)15-27-24(32)14-19-8-7-9-20(13-19)21-10-5-6-11-26-21/h5-11,13,16-17,22H,12,14-15H2,1-4H3,(H,27,32)(H,28,33)(H,29,30)/t17?,22-/m0/s1
InChIKeyRECJGPBCNCVZPI-UGNFMNBCSA-N
MW452.56 g/mol
LogP2.03
Rot. Bonds11

About (2S)-2-acetamido-4-methyl-N-[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]pentanamide

(2S)-2-acetamido-4-methyl-N-[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]pentanamide (PubChem CID 71463522) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methyl-N-[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methyl-N-[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]pentanamide
PubChem CID71463522
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name(2S)-2-acetamido-4-methyl-N-[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C25H32N4O4/c1-16(2)12-22(29-18(4)30)25(33)28-17(3)23(31)15-27-24(32)14-19-8-7-9-20(13-19)21-10-5-6-11-26-21/h5-11,13,16-17,22H,12,14-15H2,1-4H3,(H,27,32)(H,28,33)(H,29,30)/t17?,22-/m0/s1
InChIKeyRECJGPBCNCVZPI-UGNFMNBCSA-N
XLogP2.03
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 10194354
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CID 56969824
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CID 9893177
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CID 23646451
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CID 427060
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-methyl-N-[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]pentanamide?
The IUPAC name of (2S)-2-acetamido-4-methyl-N-[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]pentanamide (CID 71463522) is (2S)-2-acetamido-4-methyl-N-[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-acetamido-4-methyl-N-[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-acetamido-4-methyl-N-[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]pentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)NC(C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1.
What is the InChIKey of (2S)-2-acetamido-4-methyl-N-[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]pentanamide?
The InChIKey is RECJGPBCNCVZPI-UGNFMNBCSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-16(2)12-22(29-18(4)30)25(33)28-17(3)23(31)15-27-24(32)14-19-8-7-9-20(13-19)21-10-5-6-11-26-21/h5-11,13,16-17,22H,12,14-15H2,1-4H3,(H,27,32)(H,28,33)(H,29,30)/t17?,22-/m0/s1.
What are the key properties of (2S)-2-acetamido-4-methyl-N-[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]pentanamide?
(2S)-2-acetamido-4-methyl-N-[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]pentanamide has a molecular weight of 452.56 g/mol, XLogP of 2.03, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methyl-N-[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]pentanamide is sourced from PubChem (CID 71463522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).