(3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid

C26H25F2N3O6 — CID 24794416

IUPAC(3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C26H25F2N3O6/c1-14(2)23(31-25(35)19-11-10-15-6-3-4-9-18(15)29-19)26(36)30-20(12-22(33)34)21(32)13-37-24-16(27)7-5-8-17(24)28/h3-11,14,20,23H,12-13H2,1-2H3,(H,30,36)(H,31,35)(H,33,34)/t20-,23-/m0/s1
InChIKeyOOBJCYKITXPCNS-REWPJTCUSA-N
MW513.50 g/mol
LogP2.88
Rot. Bonds11

About (3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid

(3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid (PubChem CID 24794416) has the molecular formula C26H25F2N3O6 and a molecular weight of 513.50 g/mol. Its IUPAC name is (3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid
PubChem CID24794416
Molecular FormulaC26H25F2N3O6
Molecular Weight513.50 g/mol
Exact Mass513.17
IUPAC Name(3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C26H25F2N3O6/c1-14(2)23(31-25(35)19-11-10-15-6-3-4-9-18(15)29-19)26(36)30-20(12-22(33)34)21(32)13-37-24-16(27)7-5-8-17(24)28/h3-11,14,20,23H,12-13H2,1-2H3,(H,30,36)(H,31,35)(H,33,34)/t20-,23-/m0/s1
InChIKeyOOBJCYKITXPCNS-REWPJTCUSA-N
XLogP2.88
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide
CID 2093012
N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 56678364
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] quinoline-2-carboxylate
CID 2347318
N-[2-(2-methylphenoxy)ethyl]-2-quinolinecarboxamide
CID 2295236
Ethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 22184814
Ethyl 4-[2-[(4-propoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 22184858
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-5-fluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68600653
(S)-2-[(Acridine-9-carbonyl)-amino]-3-(4-pentyloxy-phenyl)-propionic acid
CID 44376672
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoic acid
CID 145967492
(5S)-6-(4-ethoxycarbonylpiperazin-1-yl)-5-[(4-methoxyquinoline-2-carbonyl)amino]-6-oxohexanoic acid
CID 145971125
(3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-3-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxobutanoic acid
CID 145987950
N-[2-(4-methylphenoxy)ethyl]quinoline-2-carboxamide
CID 8195288

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of (3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid (CID 24794416) is (3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for (3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid is CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F.
What is the InChIKey of (3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid?
The InChIKey is OOBJCYKITXPCNS-REWPJTCUSA-N. The full InChI is InChI=1S/C26H25F2N3O6/c1-14(2)23(31-25(35)19-11-10-15-6-3-4-9-18(15)29-19)26(36)30-20(12-22(33)34)21(32)13-37-24-16(27)7-5-8-17(24)28/h3-11,14,20,23H,12-13H2,1-2H3,(H,30,36)(H,31,35)(H,33,34)/t20-,23-/m0/s1.
What are the key properties of (3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid?
(3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid has a molecular weight of 513.50 g/mol, XLogP of 2.88, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 24794416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).