2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

C29H37N5O7 — CID 19949560

IUPAC2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)O)C(=O)O
InChIInChI=1S/C29H37N5O7/c1-15(2)24(29(40)41)33-28(39)25(16(3)35)34-27(38)23(12-17-8-10-19(36)11-9-17)32-26(37)21(30)13-18-14-31-22-7-5-4-6-20(18)22/h4-11,14-16,21,23-25,31,35-36H,12-13,30H2,1-3H3,(H,32,37)(H,33,39)(H,34,38)(H,40,41)
InChIKeyQUSXNXXKOVEHFQ-UHFFFAOYSA-N
MW567.64 g/mol
LogP0.56
Rot. Bonds13

About 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (PubChem CID 19949560) has the molecular formula C29H37N5O7 and a molecular weight of 567.64 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
PubChem CID19949560
Molecular FormulaC29H37N5O7
Molecular Weight567.64 g/mol
Exact Mass567.27
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)O)C(=O)O
InChIInChI=1S/C29H37N5O7/c1-15(2)24(29(40)41)33-28(39)25(16(3)35)34-27(38)23(12-17-8-10-19(36)11-9-17)32-26(37)21(30)13-18-14-31-22-7-5-4-6-20(18)22/h4-11,14-16,21,23-25,31,35-36H,12-13,30H2,1-3H3,(H,32,37)(H,33,39)(H,34,38)(H,40,41)
InChIKeyQUSXNXXKOVEHFQ-UHFFFAOYSA-N
XLogP0.56
TPSA206.87 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 50.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 19949580
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19949159
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 19947599
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 19948791
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 19949556
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 19949540
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 19948780
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 19949897
4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 19948783
2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 19949277
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19942388
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 19949991

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (CID 19949560) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is QUSXNXXKOVEHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O7/c1-15(2)24(29(40)41)33-28(39)25(16(3)35)34-27(38)23(12-17-8-10-19(36)11-9-17)32-26(37)21(30)13-18-14-31-22-7-5-4-6-20(18)22/h4-11,14-16,21,23-25,31,35-36H,12-13,30H2,1-3H3,(H,32,37)(H,33,39)(H,34,38)(H,40,41).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 567.64 g/mol, XLogP of 0.56, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 19949560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).