2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid

C19H35N5O6S — CID 18312647

IUPAC2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C19H35N5O6S/c1-10(2)9-14(19(29)30)24-16(26)11(3)22-18(28)13(5-6-15(21)25)23-17(27)12(20)7-8-31-4/h10-14H,5-9,20H2,1-4H3,(H2,21,25)(H,22,28)(H,23,27)(H,24,26)(H,29,30)
InChIKeyBPQWHUZGGLWXAL-UHFFFAOYSA-N
MW461.59 g/mol
LogP-1.06
Rot. Bonds15

About 2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid

2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid (PubChem CID 18312647) has the molecular formula C19H35N5O6S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid
PubChem CID18312647
Molecular FormulaC19H35N5O6S
Molecular Weight461.59 g/mol
Exact Mass461.23
IUPAC Name2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C19H35N5O6S/c1-10(2)9-14(19(29)30)24-16(26)11(3)22-18(28)13(5-6-15(21)25)23-17(27)12(20)7-8-31-4/h10-14H,5-9,20H2,1-4H3,(H2,21,25)(H,22,28)(H,23,27)(H,24,26)(H,29,30)
InChIKeyBPQWHUZGGLWXAL-UHFFFAOYSA-N
XLogP-1.06
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 5-1.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18312368
2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 22704841
2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18310375
2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18312841
2-[[2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18249149
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18310310
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18299150
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18312045
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18477815
2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18478215
5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 18310466
5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18480868

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid (CID 18312647) is 2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid is CSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The InChIKey is BPQWHUZGGLWXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O6S/c1-10(2)9-14(19(29)30)24-16(26)11(3)22-18(28)13(5-6-15(21)25)23-17(27)12(20)7-8-31-4/h10-14H,5-9,20H2,1-4H3,(H2,21,25)(H,22,28)(H,23,27)(H,24,26)(H,29,30).
What are the key properties of 2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid?
2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid has a molecular weight of 461.59 g/mol, XLogP of -1.06, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 18312647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).