2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

C27H40N6O6S — CID 19946956

IUPAC2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C27H40N6O6S/c1-15(2)12-22(27(38)39)33-25(36)20(8-9-23(29)34)32-26(37)21(10-11-40-3)31-24(35)18(28)13-16-14-30-19-7-5-4-6-17(16)19/h4-7,14-15,18,20-22,30H,8-13,28H2,1-3H3,(H2,29,34)(H,31,35)(H,32,37)(H,33,36)(H,38,39)
InChIKeyFLUWQBBHBVXWLB-UHFFFAOYSA-N
MW576.72 g/mol
LogP0.64
Rot. Bonds17

About 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (PubChem CID 19946956) has the molecular formula C27H40N6O6S and a molecular weight of 576.72 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
PubChem CID19946956
Molecular FormulaC27H40N6O6S
Molecular Weight576.72 g/mol
Exact Mass576.27
IUPAC Name2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C27H40N6O6S/c1-15(2)12-22(27(38)39)33-25(36)20(8-9-23(29)34)32-26(37)21(10-11-40-3)31-24(35)18(28)13-16-14-30-19-7-5-4-6-17(16)19/h4-7,14-15,18,20-22,30H,8-13,28H2,1-3H3,(H2,29,34)(H,31,35)(H,32,37)(H,33,36)(H,38,39)
InChIKeyFLUWQBBHBVXWLB-UHFFFAOYSA-N
XLogP0.64
TPSA209.50 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 50.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18231590
5-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 19946952
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18481012
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 19949071
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 46841085
2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 19946959
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19944536
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19944660
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 46851993
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 19947471
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19944715
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 19944534

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (CID 19946956) is 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is CSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is FLUWQBBHBVXWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O6S/c1-15(2)12-22(27(38)39)33-25(36)20(8-9-23(29)34)32-26(37)21(10-11-40-3)31-24(35)18(28)13-16-14-30-19-7-5-4-6-17(16)19/h4-7,14-15,18,20-22,30H,8-13,28H2,1-3H3,(H2,29,34)(H,31,35)(H,32,37)(H,33,36)(H,38,39).
What are the key properties of 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 576.72 g/mol, XLogP of 0.64, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 19946956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).