N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]quinoline-6-carboxamide

C32H33N5O4 — CID 71463533

IUPACN-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]quinoline-6-carboxamide
SMILESCC(NC(=O)[C@@H](NC(=O)c1ccc2ncccc2c1)C(C)C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C32H33N5O4/c1-20(2)30(37-31(40)25-12-13-27-24(18-25)10-7-15-34-27)32(41)36-21(3)28(38)19-35-29(39)17-22-8-6-9-23(16-22)26-11-4-5-14-33-26/h4-16,18,20-21,30H,17,19H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/t21?,30-/m0/s1
InChIKeyLJLMDUVMXCGGEM-LOGQOBJBSA-N
MW551.65 g/mol
LogP3.48
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]quinoline-6-carboxamide

N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]quinoline-6-carboxamide (PubChem CID 71463533) has the molecular formula C32H33N5O4 and a molecular weight of 551.65 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]quinoline-6-carboxamide.

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]quinoline-6-carboxamide
PubChem CID71463533
Molecular FormulaC32H33N5O4
Molecular Weight551.65 g/mol
Exact Mass551.25
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]quinoline-6-carboxamide
SMILESCC(NC(=O)[C@@H](NC(=O)c1ccc2ncccc2c1)C(C)C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C32H33N5O4/c1-20(2)30(37-31(40)25-12-13-27-24(18-25)10-7-15-34-27)32(41)36-21(3)28(38)19-35-29(39)17-22-8-6-9-23(16-22)26-11-4-5-14-33-26/h4-16,18,20-21,30H,17,19H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/t21?,30-/m0/s1
InChIKeyLJLMDUVMXCGGEM-LOGQOBJBSA-N
XLogP3.48
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]quinoline-6-carboxamide with MolForge

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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]quinoline-6-carboxamide?
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]quinoline-6-carboxamide (CID 71463533) 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]quinoline-6-carboxamide.
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]quinoline-6-carboxamide?
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]quinoline-6-carboxamide is CC(NC(=O)[C@@H](NC(=O)c1ccc2ncccc2c1)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]quinoline-6-carboxamide?
The InChIKey is LJLMDUVMXCGGEM-LOGQOBJBSA-N. The full InChI is InChI=1S/C32H33N5O4/c1-20(2)30(37-31(40)25-12-13-27-24(18-25)10-7-15-34-27)32(41)36-21(3)28(38)19-35-29(39)17-22-8-6-9-23(16-22)26-11-4-5-14-33-26/h4-16,18,20-21,30H,17,19H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/t21?,30-/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]quinoline-6-carboxamide?
N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]quinoline-6-carboxamide has a molecular weight of 551.65 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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]quinoline-6-carboxamide is sourced from PubChem (CID 71463533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).