2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C28H43N5O5S — CID 19997338

IUPAC2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C28H43N5O5S/c1-6-17(4)24(33-25(34)20(29)11-12-39-5)27(36)31-22(13-16(2)3)26(35)32-23(28(37)38)14-18-15-30-21-10-8-7-9-19(18)21/h7-10,15-17,20,22-24,30H,6,11-14,29H2,1-5H3,(H,31,36)(H,32,35)(H,33,34)(H,37,38)
InChIKeyXHTGJUGVLMLWGU-UHFFFAOYSA-N
MW561.75 g/mol
LogP2.42
Rot. Bonds16

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 19997338) has the molecular formula C28H43N5O5S and a molecular weight of 561.75 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID19997338
Molecular FormulaC28H43N5O5S
Molecular Weight561.75 g/mol
Exact Mass561.30
IUPAC Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C28H43N5O5S/c1-6-17(4)24(33-25(34)20(29)11-12-39-5)27(36)31-22(13-16(2)3)26(35)32-23(28(37)38)14-18-15-30-21-10-8-7-9-19(18)21/h7-10,15-17,20,22-24,30H,6,11-14,29H2,1-5H3,(H,31,36)(H,32,35)(H,33,34)(H,37,38)
InChIKeyXHTGJUGVLMLWGU-UHFFFAOYSA-N
XLogP2.42
TPSA166.41 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 52.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18310437
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18259470
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18480953
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250314
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19999735
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 19997538
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145456454
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 19945895
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266382
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 19945853
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19945849
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18295752

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 19997338) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is XHTGJUGVLMLWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O5S/c1-6-17(4)24(33-25(34)20(29)11-12-39-5)27(36)31-22(13-16(2)3)26(35)32-23(28(37)38)14-18-15-30-21-10-8-7-9-19(18)21/h7-10,15-17,20,22-24,30H,6,11-14,29H2,1-5H3,(H,31,36)(H,32,35)(H,33,34)(H,37,38).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 561.75 g/mol, XLogP of 2.42, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 19997338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).