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

C36H33N5O4 — CID 71463532

IUPACN-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide
SMILESCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ncccc2c1)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C36H33N5O4/c1-24(33(42)23-39-34(43)21-26-11-7-12-27(19-26)30-14-5-6-17-37-30)40-36(45)32(20-25-9-3-2-4-10-25)41-35(44)29-15-16-31-28(22-29)13-8-18-38-31/h2-19,22,24,32H,20-21,23H2,1H3,(H,39,43)(H,40,45)(H,41,44)/t24?,32-/m0/s1
InChIKeyDUDURFQIJNZVOS-TWAVRPEISA-N
MW599.69 g/mol
LogP4.07
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]quinoline-6-carboxamide

N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide (PubChem CID 71463532) has the molecular formula C36H33N5O4 and a molecular weight of 599.69 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]quinoline-6-carboxamide.

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]quinoline-6-carboxamide
PubChem CID71463532
Molecular FormulaC36H33N5O4
Molecular Weight599.69 g/mol
Exact Mass599.25
IUPAC NameN-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide
SMILESCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ncccc2c1)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C36H33N5O4/c1-24(33(42)23-39-34(43)21-26-11-7-12-27(19-26)30-14-5-6-17-37-30)40-36(45)32(20-25-9-3-2-4-10-25)41-35(44)29-15-16-31-28(22-29)13-8-18-38-31/h2-19,22,24,32H,20-21,23H2,1H3,(H,39,43)(H,40,45)(H,41,44)/t24?,32-/m0/s1
InChIKeyDUDURFQIJNZVOS-TWAVRPEISA-N
XLogP4.07
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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]quinoline-6-carboxamide?
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]quinoline-6-carboxamide (CID 71463532) is N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide.
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]quinoline-6-carboxamide?
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]quinoline-6-carboxamide is CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ncccc2c1)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]quinoline-6-carboxamide?
The InChIKey is DUDURFQIJNZVOS-TWAVRPEISA-N. The full InChI is InChI=1S/C36H33N5O4/c1-24(33(42)23-39-34(43)21-26-11-7-12-27(19-26)30-14-5-6-17-37-30)40-36(45)32(20-25-9-3-2-4-10-25)41-35(44)29-15-16-31-28(22-29)13-8-18-38-31/h2-19,22,24,32H,20-21,23H2,1H3,(H,39,43)(H,40,45)(H,41,44)/t24?,32-/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]quinoline-6-carboxamide?
N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide has a molecular weight of 599.69 g/mol, XLogP of 4.07, 12 rotatable bonds, 3 hydrogen bond donors, and 6 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]quinoline-6-carboxamide is sourced from PubChem (CID 71463532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).