4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid

C28H41N5O7 — CID 18295121

IUPAC4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)CC
InChIInChI=1S/C28H41N5O7/c1-5-15(3)23(29)26(37)33-24(16(4)6-2)27(38)31-20(11-12-22(34)35)25(36)32-21(28(39)40)13-17-14-30-19-10-8-7-9-18(17)19/h7-10,14-16,20-21,23-24,30H,5-6,11-13,29H2,1-4H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)(H,39,40)
InChIKeyXIJSGKAMLIMQSS-UHFFFAOYSA-N
MW559.66 g/mol
LogP1.53
Rot. Bonds16

About 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid

4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 18295121) has the molecular formula C28H41N5O7 and a molecular weight of 559.66 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
PubChem CID18295121
Molecular FormulaC28H41N5O7
Molecular Weight559.66 g/mol
Exact Mass559.30
IUPAC Name4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)CC
InChIInChI=1S/C28H41N5O7/c1-5-15(3)23(29)26(37)33-24(16(4)6-2)27(38)31-20(11-12-22(34)35)25(36)32-21(28(39)40)13-17-14-30-19-10-8-7-9-18(17)19/h7-10,14-16,20-21,23-24,30H,5-6,11-13,29H2,1-4H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)(H,39,40)
InChIKeyXIJSGKAMLIMQSS-UHFFFAOYSA-N
XLogP1.53
TPSA203.71 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 51.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(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
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18293688
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
4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18298311
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
4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 18296316
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 71571930
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18747441
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18298501
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18295353
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-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18234916

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 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) is 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid is CCC(C)C(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)CC.
What is the InChIKey of 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?
The InChIKey is XIJSGKAMLIMQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O7/c1-5-15(3)23(29)26(37)33-24(16(4)6-2)27(38)31-20(11-12-22(34)35)25(36)32-21(28(39)40)13-17-14-30-19-10-8-7-9-18(17)19/h7-10,14-16,20-21,23-24,30H,5-6,11-13,29H2,1-4H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)(H,39,40).
What are the key properties of 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?
4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 559.66 g/mol, XLogP of 1.53, 16 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18295121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).