(2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid

C27H32N2O5S — CID 10278439

IUPAC(2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
SMILESCC(C)C[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)CCCC1
InChIInChI=1S/C27H32N2O5S/c1-16(2)13-23(35)24(30)29-27(11-5-6-12-27)26(33)28-20(25(31)32)14-17-9-10-19-18-7-3-4-8-21(18)34-22(19)15-17/h3-4,7-10,15-16,20,23,35H,5-6,11-14H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t20-,23-/m0/s1
InChIKeyOKGXVEHQFDSFDU-REWPJTCUSA-N
MW496.63 g/mol
LogP4.47
Rot. Bonds9

About (2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid

(2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 10278439) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is (2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
PubChem CID10278439
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Name(2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
SMILESCC(C)C[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)CCCC1
InChIInChI=1S/C27H32N2O5S/c1-16(2)13-23(35)24(30)29-27(11-5-6-12-27)26(33)28-20(25(31)32)14-17-9-10-19-18-7-3-4-8-21(18)34-22(19)15-17/h3-4,7-10,15-16,20,23,35H,5-6,11-14H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t20-,23-/m0/s1
InChIKeyOKGXVEHQFDSFDU-REWPJTCUSA-N
XLogP4.47
TPSA108.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid (CID 10278439) is (2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid is CC(C)C[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)CCCC1.
What is the InChIKey of (2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is OKGXVEHQFDSFDU-REWPJTCUSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-16(2)13-23(35)24(30)29-27(11-5-6-12-27)26(33)28-20(25(31)32)14-17-9-10-19-18-7-3-4-8-21(18)34-22(19)15-17/h3-4,7-10,15-16,20,23,35H,5-6,11-14H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t20-,23-/m0/s1.
What are the key properties of (2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
(2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 496.63 g/mol, XLogP of 4.47, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 10278439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).