3-[6-(3-aminophenyl)-3-pyridinyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid

C25H32N4O4S — CID 12986821

IUPAC3-[6-(3-aminophenyl)-3-pyridinyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
SMILESCC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3cccc(N)c3)nc2)C(=O)O)CCCC1
InChIInChI=1S/C25H32N4O4S/c1-15(2)21(34)22(30)29-25(10-3-4-11-25)24(33)28-20(23(31)32)12-16-8-9-19(27-14-16)17-6-5-7-18(26)13-17/h5-9,13-15,20-21,34H,3-4,10-12,26H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t20?,21-/m0/s1
InChIKeyJWMDFQIWVHWBES-LBAQZLPGSA-N
MW484.62 g/mol
LogP2.83
Rot. Bonds9

About 3-[6-(3-aminophenyl)-3-pyridinyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid

3-[6-(3-aminophenyl)-3-pyridinyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 12986821) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 3-[6-(3-aminophenyl)-3-pyridinyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[6-(3-aminophenyl)-3-pyridinyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
PubChem CID12986821
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name3-[6-(3-aminophenyl)-3-pyridinyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
SMILESCC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3cccc(N)c3)nc2)C(=O)O)CCCC1
InChIInChI=1S/C25H32N4O4S/c1-15(2)21(34)22(30)29-25(10-3-4-11-25)24(33)28-20(23(31)32)12-16-8-9-19(27-14-16)17-6-5-7-18(26)13-17/h5-9,13-15,20-21,34H,3-4,10-12,26H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t20?,21-/m0/s1
InChIKeyJWMDFQIWVHWBES-LBAQZLPGSA-N
XLogP2.83
TPSA134.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1r)-2-[(1-{[({6-[amino(Imino)methyl]pyridin-3-Yl}methyl)amino]carbonyl}cyclopentyl)amino]-1-(Cyclohexylmethyl)-2-Oxoethyl]glycine
CID 11963489
pyrid-2-ylmethyl-Gly-Gln-Cha-Asp-Leu-Phe-OH
CID 166627772
2-{[1-(2-Mercapto-3-methyl-butyrylamino)-cyclopentanecarbonyl]-amino}-3-(6-thiophen-3-yl-pyridin-3-yl)-propionic acid
CID 10344880
2-{[1-((R)-2-Mercapto-hexanoylamino)-cyclopentanecarbonyl]-amino}-3-(6-thiophen-3-yl-pyridin-3-yl)-propionic acid
CID 12972252
2-{[1-((S)-2-Mercapto-hexanoylamino)-cyclopentanecarbonyl]-amino}-3-(6-thiophen-3-yl-pyridin-3-yl)-propionic acid
CID 12972253
2-{[1-(2-Mercapto-pentanoylamino)-cyclopentanecarbonyl]-amino}-3-(6-thiophen-3-yl-pyridin-3-yl)-propionic acid
CID 12972254
2-[[1-[[(2R)-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
CID 44334175
3-[6-(3-Acetylamino-phenyl)-pyridin-3-yl]-2-{[1-(2-mercapto-3-methyl-butyrylamino)-cyclopentanecarbonyl]-amino}-propionic acid
CID 44334182
2-{[1-(2-Mercapto-4-methyl-pentanoylamino)-cyclopentanecarbonyl]-amino}-3-(6-thiophen-3-yl-pyridin-3-yl)-propionic acid
CID 44334195
2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-pyridin-3-yl-3-pyridinyl)propanoic acid
CID 44334243
2-{[1-(2-Mercapto-4-methyl-pentanoylamino)-cyclopentanecarbonyl]-amino}-3-(6-thiophen-2-yl-pyridin-3-yl)-propionic acid
CID 44334267
2-{[1-(2-Mercapto-3-methyl-butyrylamino)-cyclopentanecarbonyl]-amino}-3-(6-phenyl-pyridin-3-yl)-propionic acid
CID 44334306

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-aminophenyl)-3-pyridinyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[6-(3-aminophenyl)-3-pyridinyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid (CID 12986821) is 3-[6-(3-aminophenyl)-3-pyridinyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[6-(3-aminophenyl)-3-pyridinyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[6-(3-aminophenyl)-3-pyridinyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid is CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3cccc(N)c3)nc2)C(=O)O)CCCC1.
What is the InChIKey of 3-[6-(3-aminophenyl)-3-pyridinyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is JWMDFQIWVHWBES-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-15(2)21(34)22(30)29-25(10-3-4-11-25)24(33)28-20(23(31)32)12-16-8-9-19(27-14-16)17-6-5-7-18(26)13-17/h5-9,13-15,20-21,34H,3-4,10-12,26H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t20?,21-/m0/s1.
What are the key properties of 3-[6-(3-aminophenyl)-3-pyridinyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
3-[6-(3-aminophenyl)-3-pyridinyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 484.62 g/mol, XLogP of 2.83, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-aminophenyl)-3-pyridinyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 12986821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).