3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid

C27H34N2O5S — CID 59902409

IUPAC3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
SMILESCOc1cccc(-c2ccc(CC(NC(=O)C3(NC(=O)[C@@H](S)C(C)C)CCCC3)C(=O)O)cc2)c1
InChIInChI=1S/C27H34N2O5S/c1-17(2)23(35)24(30)29-27(13-4-5-14-27)26(33)28-22(25(31)32)15-18-9-11-19(12-10-18)20-7-6-8-21(16-20)34-3/h6-12,16-17,22-23,35H,4-5,13-15H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)/t22?,23-/m0/s1
InChIKeyBFSZRISFWCHOJH-WCSIJFPASA-N
MW498.65 g/mol
LogP3.86
Rot. Bonds10

About 3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid

3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 59902409) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is 3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
PubChem CID59902409
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Name3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
SMILESCOc1cccc(-c2ccc(CC(NC(=O)C3(NC(=O)[C@@H](S)C(C)C)CCCC3)C(=O)O)cc2)c1
InChIInChI=1S/C27H34N2O5S/c1-17(2)23(35)24(30)29-27(13-4-5-14-27)26(33)28-22(25(31)32)15-18-9-11-19(12-10-18)20-7-6-8-21(16-20)34-3/h6-12,16-17,22-23,35H,4-5,13-15H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)/t22?,23-/m0/s1
InChIKeyBFSZRISFWCHOJH-WCSIJFPASA-N
XLogP3.86
TPSA104.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 22997568
(2S)-2-[[1-[[(2S,3S)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 59902410
(2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 59902450
2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid
CID 23438950
(2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902429
[2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate
CID 10650023
(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 25033280
3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-[[(2S,3S)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902878
(E,2R)-6-[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentyl]-6-oxo-2-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]hex-3-enoic acid
CID 162577244
methyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate
CID 174415876
2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
CID 23438979
(2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid
CID 54102415

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid (CID 59902409) is 3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid is COc1cccc(-c2ccc(CC(NC(=O)C3(NC(=O)[C@@H](S)C(C)C)CCCC3)C(=O)O)cc2)c1.
What is the InChIKey of 3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is BFSZRISFWCHOJH-WCSIJFPASA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-17(2)23(35)24(30)29-27(13-4-5-14-27)26(33)28-22(25(31)32)15-18-9-11-19(12-10-18)20-7-6-8-21(16-20)34-3/h6-12,16-17,22-23,35H,4-5,13-15H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)/t22?,23-/m0/s1.
What are the key properties of 3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 498.65 g/mol, XLogP of 3.86, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 59902409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).