2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid

C25H36N6O6S — CID 19949673

IUPAC2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)O
InChIInChI=1S/C25H36N6O6S/c1-13(2)21(31-22(33)16(26)10-14-12-28-17-7-5-4-6-15(14)17)24(35)30-19(11-20(27)32)23(34)29-18(25(36)37)8-9-38-3/h4-7,12-13,16,18-19,21,28H,8-11,26H2,1-3H3,(H2,27,32)(H,29,34)(H,30,35)(H,31,33)(H,36,37)
InChIKeyCWXQHMVDYGOFEK-UHFFFAOYSA-N
MW548.67 g/mol
LogP-0.14
Rot. Bonds15

About 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 19949673) has the molecular formula C25H36N6O6S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID19949673
Molecular FormulaC25H36N6O6S
Molecular Weight548.67 g/mol
Exact Mass548.24
IUPAC Name2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)O
InChIInChI=1S/C25H36N6O6S/c1-13(2)21(31-22(33)16(26)10-14-12-28-17-7-5-4-6-15(14)17)24(35)30-19(11-20(27)32)23(34)29-18(25(36)37)8-9-38-3/h4-7,12-13,16,18-19,21,28H,8-11,26H2,1-3H3,(H2,27,32)(H,29,34)(H,30,35)(H,31,33)(H,36,37)
InChIKeyCWXQHMVDYGOFEK-UHFFFAOYSA-N
XLogP-0.14
TPSA209.50 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 5-0.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

4-[[4-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 19943298
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19944038
4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 19947148
4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 19948663
4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18231696
3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 19948493
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 19947206
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 19946906
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 19943505
2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 19949671
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 19943236
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 19943239

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 19949673) is 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CWXQHMVDYGOFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O6S/c1-13(2)21(31-22(33)16(26)10-14-12-28-17-7-5-4-6-15(14)17)24(35)30-19(11-20(27)32)23(34)29-18(25(36)37)8-9-38-3/h4-7,12-13,16,18-19,21,28H,8-11,26H2,1-3H3,(H2,27,32)(H,29,34)(H,30,35)(H,31,33)(H,36,37).
What are the key properties of 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 548.67 g/mol, XLogP of -0.14, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 19949673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).