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

C26H39N5O6 — CID 18295717

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H39N5O6/c1-5-15(4)22(27)25(35)29-19(10-14(2)3)23(33)31-21(13-32)24(34)30-20(26(36)37)11-16-12-28-18-9-7-6-8-17(16)18/h6-9,12,14-15,19-22,28,32H,5,10-11,13,27H2,1-4H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)
InChIKeyUYRBRVSFOMDUNF-UHFFFAOYSA-N
MW517.63 g/mol
LogP0.66
Rot. Bonds14

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18295717) has the molecular formula C26H39N5O6 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID18295717
Molecular FormulaC26H39N5O6
Molecular Weight517.63 g/mol
Exact Mass517.29
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H39N5O6/c1-5-15(4)22(27)25(35)29-19(10-14(2)3)23(33)31-21(13-32)24(34)30-20(26(36)37)11-16-12-28-18-9-7-6-8-17(16)18/h6-9,12,14-15,19-22,28,32H,5,10-11,13,27H2,1-4H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)
InChIKeyUYRBRVSFOMDUNF-UHFFFAOYSA-N
XLogP0.66
TPSA186.64 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 50.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18297753
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18295677
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18297733
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-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18298515
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18221933
2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18296017
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18298246
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
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18300649
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18298412

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18295717) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCC(C)C(N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is UYRBRVSFOMDUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O6/c1-5-15(4)22(27)25(35)29-19(10-14(2)3)23(33)31-21(13-32)24(34)30-20(26(36)37)11-16-12-28-18-9-7-6-8-17(16)18/h6-9,12,14-15,19-22,28,32H,5,10-11,13,27H2,1-4H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 517.63 g/mol, XLogP of 0.66, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18295717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).