2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

C28H43N5O5 — CID 18301521

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)C
InChIInChI=1S/C28H43N5O5/c1-15(2)11-20(29)25(34)31-22(13-18-14-30-21-10-8-7-9-19(18)21)26(35)33-24(17(5)6)27(36)32-23(28(37)38)12-16(3)4/h7-10,14-17,20,22-24,30H,11-13,29H2,1-6H3,(H,31,34)(H,32,36)(H,33,35)(H,37,38)
InChIKeyRWAUBBGJVZEXKH-UHFFFAOYSA-N
MW529.68 g/mol
LogP2.32
Rot. Bonds14

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18301521) has the molecular formula C28H43N5O5 and a molecular weight of 529.68 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID18301521
Molecular FormulaC28H43N5O5
Molecular Weight529.68 g/mol
Exact Mass529.33
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)C
InChIInChI=1S/C28H43N5O5/c1-15(2)11-20(29)25(34)31-22(13-18-14-30-21-10-8-7-9-19(18)21)26(35)33-24(17(5)6)27(36)32-23(28(37)38)12-16(3)4/h7-10,14-17,20,22-24,30H,11-13,29H2,1-6H3,(H,31,34)(H,32,36)(H,33,35)(H,37,38)
InChIKeyRWAUBBGJVZEXKH-UHFFFAOYSA-N
XLogP2.32
TPSA166.41 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 52.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18301524
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18302205
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22702843
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18301091
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19942002
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 10191159
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18309432
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22702800
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22659255
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18253687
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 19949980

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 18301521) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is RWAUBBGJVZEXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O5/c1-15(2)11-20(29)25(34)31-22(13-18-14-30-21-10-8-7-9-19(18)21)26(35)33-24(17(5)6)27(36)32-23(28(37)38)12-16(3)4/h7-10,14-17,20,22-24,30H,11-13,29H2,1-6H3,(H,31,34)(H,32,36)(H,33,35)(H,37,38).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 529.68 g/mol, XLogP of 2.32, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18301521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).