2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid

C26H38N4O6S — CID 70541814

IUPAC2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
SMILESCSCCC(N)C(=O)N(C(=O)C(N)C(C)C)C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIInChI=1S/C26H38N4O6S/c1-15(2)21(28)23(32)30(22(31)18(27)11-12-37-6)20(24(33)34)13-16-14-29(25(35)36-26(3,4)5)19-10-8-7-9-17(16)19/h7-10,14-15,18,20-21H,11-13,27-28H2,1-6H3,(H,33,34)
InChIKeyCFXUHQWUZGUQCU-UHFFFAOYSA-N
MW534.68 g/mol
LogP2.84
Rot. Bonds10

About 2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid

2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid (PubChem CID 70541814) has the molecular formula C26H38N4O6S and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
PubChem CID70541814
Molecular FormulaC26H38N4O6S
Molecular Weight534.68 g/mol
Exact Mass534.25
IUPAC Name2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
SMILESCSCCC(N)C(=O)N(C(=O)C(N)C(C)C)C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIInChI=1S/C26H38N4O6S/c1-15(2)21(28)23(32)30(22(31)18(27)11-12-37-6)20(24(33)34)13-16-14-29(25(35)36-26(3,4)5)19-10-8-7-9-17(16)19/h7-10,14-15,18,20-21H,11-13,27-28H2,1-6H3,(H,33,34)
InChIKeyCFXUHQWUZGUQCU-UHFFFAOYSA-N
XLogP2.84
TPSA157.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?
The IUPAC name of 2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid (CID 70541814) is 2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?
The canonical SMILES for 2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid is CSCCC(N)C(=O)N(C(=O)C(N)C(C)C)C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O.
What is the InChIKey of 2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?
The InChIKey is CFXUHQWUZGUQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O6S/c1-15(2)21(28)23(32)30(22(31)18(27)11-12-37-6)20(24(33)34)13-16-14-29(25(35)36-26(3,4)5)19-10-8-7-9-17(16)19/h7-10,14-15,18,20-21H,11-13,27-28H2,1-6H3,(H,33,34).
What are the key properties of 2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?
2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid has a molecular weight of 534.68 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 70541814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).