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

C31H41N5O5 — CID 18302205

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)CC(N)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIInChI=1S/C31H41N5O5/c1-18(2)14-23(32)28(37)36-27(19(3)4)30(39)34-25(15-20-10-6-5-7-11-20)29(38)35-26(31(40)41)16-21-17-33-24-13-9-8-12-22(21)24/h5-13,17-19,23,25-27,33H,14-16,32H2,1-4H3,(H,34,39)(H,35,38)(H,36,37)(H,40,41)
InChIKeyUEDICBTWLKQBKR-UHFFFAOYSA-N
MW563.70 g/mol
LogP2.52
Rot. Bonds14

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18302205) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID18302205
Molecular FormulaC31H41N5O5
Molecular Weight563.70 g/mol
Exact Mass563.31
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)CC(N)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIInChI=1S/C31H41N5O5/c1-18(2)14-23(32)28(37)36-27(19(3)4)30(39)34-25(15-20-10-6-5-7-11-20)29(38)35-26(31(40)41)16-21-17-33-24-13-9-8-12-22(21)24/h5-13,17-19,23,25-27,33H,14-16,32H2,1-4H3,(H,34,39)(H,35,38)(H,36,37)(H,40,41)
InChIKeyUEDICBTWLKQBKR-UHFFFAOYSA-N
XLogP2.52
TPSA166.41 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 52.52
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
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254363
(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-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18301521
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18260069
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22702843
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22704316
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18299895
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18483947
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18484707
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 19948414
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18301185

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18302205) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)CC(N)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is UEDICBTWLKQBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-18(2)14-23(32)28(37)36-27(19(3)4)30(39)34-25(15-20-10-6-5-7-11-20)29(38)35-26(31(40)41)16-21-17-33-24-13-9-8-12-22(21)24/h5-13,17-19,23,25-27,33H,14-16,32H2,1-4H3,(H,34,39)(H,35,38)(H,36,37)(H,40,41).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 563.70 g/mol, XLogP of 2.52, 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-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18302205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).