(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid

C26H48N6O7S — CID 134826153

IUPAC(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C26H48N6O7S/c1-7-15(6)21(28)25(37)29-16(8-9-20(27)33)22(34)30-17(10-13(2)3)23(35)31-18(11-14(4)5)24(36)32-19(12-40)26(38)39/h13-19,21,40H,7-12,28H2,1-6H3,(H2,27,33)(H,29,37)(H,30,34)(H,31,35)(H,32,36)(H,38,39)/t15-,16-,17-,18-,19-,21-/m0/s1
InChIKeyKWZGMWXSLFIYAY-WVBSATCKSA-N
MW588.77 g/mol
LogP-0.33
Rot. Bonds19

About (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 134826153) has the molecular formula C26H48N6O7S and a molecular weight of 588.77 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID134826153
Molecular FormulaC26H48N6O7S
Molecular Weight588.77 g/mol
Exact Mass588.33
IUPAC Name(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C26H48N6O7S/c1-7-15(6)21(28)25(37)29-16(8-9-20(27)33)22(34)30-17(10-13(2)3)23(35)31-18(11-14(4)5)24(36)32-19(12-40)26(38)39/h13-19,21,40H,7-12,28H2,1-6H3,(H2,27,33)(H,29,37)(H,30,34)(H,31,35)(H,32,36)(H,38,39)/t15-,16-,17-,18-,19-,21-/m0/s1
InChIKeyKWZGMWXSLFIYAY-WVBSATCKSA-N
XLogP-0.33
TPSA222.81 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 5-0.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18502326
5-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18294015
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18293615
5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18297602
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18502292
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18221688
6-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18294020
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18502685
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 11376006
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18294073
5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 18295090
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18294138

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid (CID 134826153) is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is KWZGMWXSLFIYAY-WVBSATCKSA-N. The full InChI is InChI=1S/C26H48N6O7S/c1-7-15(6)21(28)25(37)29-16(8-9-20(27)33)22(34)30-17(10-13(2)3)23(35)31-18(11-14(4)5)24(36)32-19(12-40)26(38)39/h13-19,21,40H,7-12,28H2,1-6H3,(H2,27,33)(H,29,37)(H,30,34)(H,31,35)(H,32,36)(H,38,39)/t15-,16-,17-,18-,19-,21-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 588.77 g/mol, XLogP of -0.33, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 134826153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).