2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid

C26H38N6O6S — CID 22657214

IUPAC2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCSC)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C26H38N6O6S/c1-4-14(2)22(26(37)38)32-25(36)20(11-15-13-29-18-8-6-5-7-16(15)18)31-24(35)19(9-10-39-3)30-23(34)17(27)12-21(28)33/h5-8,13-14,17,19-20,22,29H,4,9-12,27H2,1-3H3,(H2,28,33)(H,30,34)(H,31,35)(H,32,36)(H,37,38)
InChIKeyXKZKOYGWMZUTCN-UHFFFAOYSA-N
MW562.69 g/mol
LogP0.25
Rot. Bonds16

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 22657214) has the molecular formula C26H38N6O6S and a molecular weight of 562.69 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
PubChem CID22657214
Molecular FormulaC26H38N6O6S
Molecular Weight562.69 g/mol
Exact Mass562.26
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCSC)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C26H38N6O6S/c1-4-14(2)22(26(37)38)32-25(36)20(11-15-13-29-18-8-6-5-7-16(15)18)31-24(35)19(9-10-39-3)30-23(34)17(27)12-21(28)33/h5-8,13-14,17,19-20,22,29H,4,9-12,27H2,1-3H3,(H2,28,33)(H,30,34)(H,31,35)(H,32,36)(H,37,38)
InChIKeyXKZKOYGWMZUTCN-UHFFFAOYSA-N
XLogP0.25
TPSA209.50 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 50.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18483803
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18239575
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 22659067
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 22652425
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 22657612
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18253548
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 22657218
2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 22652824
4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 22656012
4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 22656942
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18301261
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 22659038

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid (CID 22657214) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCSC)NC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?
The InChIKey is XKZKOYGWMZUTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O6S/c1-4-14(2)22(26(37)38)32-25(36)20(11-15-13-29-18-8-6-5-7-16(15)18)31-24(35)19(9-10-39-3)30-23(34)17(27)12-21(28)33/h5-8,13-14,17,19-20,22,29H,4,9-12,27H2,1-3H3,(H2,28,33)(H,30,34)(H,31,35)(H,32,36)(H,37,38).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 562.69 g/mol, XLogP of 0.25, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 22657214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).