[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate

C28H27N3O3 — CID 2420567

IUPAC[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccccn2)nc2ccccc12
InChIInChI=1S/C28H27N3O3/c1-19(15-16-21-10-4-3-5-11-21)30-27(32)20(2)34-28(33)23-18-26(25-14-8-9-17-29-25)31-24-13-7-6-12-22(23)24/h3-14,17-20H,15-16H2,1-2H3,(H,30,32)/t19-,20+/m1/s1
InChIKeyNYRFAMMUZZJLEJ-UXHICEINSA-N
MW453.54 g/mol
LogP4.98
Rot. Bonds8

About [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate

[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate (PubChem CID 2420567) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate
PubChem CID2420567
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccccn2)nc2ccccc12
InChIInChI=1S/C28H27N3O3/c1-19(15-16-21-10-4-3-5-11-21)30-27(32)20(2)34-28(33)23-18-26(25-14-8-9-17-29-25)31-24-13-7-6-12-22(23)24/h3-14,17-20H,15-16H2,1-2H3,(H,30,32)/t19-,20+/m1/s1
InChIKeyNYRFAMMUZZJLEJ-UXHICEINSA-N
XLogP4.98
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23931100
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23795982
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468190
[1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 55352331
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 7766836
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-3-ylquinoline-4-carboxylate
CID 30339118
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
CID 7382067
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
CID 7382064
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate
CID 7809515
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 1H-indole-3-carboxylate
CID 7492999
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2,5-dichlorobenzoate
CID 7723210
2-hydroxyethyl 2-pyridin-2-ylquinoline-4-carboxylate
CID 54142330

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate (CID 2420567) is [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate is C[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccccn2)nc2ccccc12.
What is the InChIKey of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate?
The InChIKey is NYRFAMMUZZJLEJ-UXHICEINSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-19(15-16-21-10-4-3-5-11-21)30-27(32)20(2)34-28(33)23-18-26(25-14-8-9-17-29-25)31-24-13-7-6-12-22(23)24/h3-14,17-20H,15-16H2,1-2H3,(H,30,32)/t19-,20+/m1/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate?
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 2420567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).