5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

C28H42N6O6 — CID 18295349

IUPAC5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)O)C(C)CC
InChIInChI=1S/C28H42N6O6/c1-5-15(3)23(30)26(37)34-24(16(4)6-2)27(38)33-21(13-17-14-31-19-10-8-7-9-18(17)19)25(36)32-20(28(39)40)11-12-22(29)35/h7-10,14-16,20-21,23-24,31H,5-6,11-13,30H2,1-4H3,(H2,29,35)(H,32,36)(H,33,38)(H,34,37)(H,39,40)
InChIKeyWHBHLLDUAKYXSP-UHFFFAOYSA-N
MW558.68 g/mol
LogP0.93
Rot. Bonds16

About 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18295349) has the molecular formula C28H42N6O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
PubChem CID18295349
Molecular FormulaC28H42N6O6
Molecular Weight558.68 g/mol
Exact Mass558.32
IUPAC Name5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)O)C(C)CC
InChIInChI=1S/C28H42N6O6/c1-5-15(3)23(30)26(37)34-24(16(4)6-2)27(38)33-21(13-17-14-31-19-10-8-7-9-18(17)19)25(36)32-20(28(39)40)11-12-22(29)35/h7-10,14-16,20-21,23-24,31H,5-6,11-13,30H2,1-4H3,(H2,29,35)(H,32,36)(H,33,38)(H,34,37)(H,39,40)
InChIKeyWHBHLLDUAKYXSP-UHFFFAOYSA-N
XLogP0.93
TPSA209.50 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 50.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18500948
4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 18295121
4-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18294150
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18295353
6-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18298327
6-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 18294159
(4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 70078110
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18295347
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18298380
2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18258212
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18487321
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18480953

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 18295349) is 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is CCC(C)C(N)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)O)C(C)CC.
What is the InChIKey of 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is WHBHLLDUAKYXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O6/c1-5-15(3)23(30)26(37)34-24(16(4)6-2)27(38)33-21(13-17-14-31-19-10-8-7-9-18(17)19)25(36)32-20(28(39)40)11-12-22(29)35/h7-10,14-16,20-21,23-24,31H,5-6,11-13,30H2,1-4H3,(H2,29,35)(H,32,36)(H,33,38)(H,34,37)(H,39,40).
What are the key properties of 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 558.68 g/mol, XLogP of 0.93, 16 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18295349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).