2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid

C24H35N5O7 — CID 19948817

IUPAC2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)C(NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C24H35N5O7/c1-11(2)18(22(33)29-20(13(4)31)24(35)36)27-23(34)19(12(3)30)28-21(32)16(25)9-14-10-26-17-8-6-5-7-15(14)17/h5-8,10-13,16,18-20,26,30-31H,9,25H2,1-4H3,(H,27,34)(H,28,32)(H,29,33)(H,35,36)
InChIKeyNHBCWYCSVACBNJ-UHFFFAOYSA-N
MW505.57 g/mol
LogP-1.01
Rot. Bonds12

About 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 19948817) has the molecular formula C24H35N5O7 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID19948817
Molecular FormulaC24H35N5O7
Molecular Weight505.57 g/mol
Exact Mass505.25
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)C(NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C24H35N5O7/c1-11(2)18(22(33)29-20(13(4)31)24(35)36)27-23(34)19(12(3)30)28-21(32)16(25)9-14-10-26-17-8-6-5-7-15(14)17/h5-8,10-13,16,18-20,26,30-31H,9,25H2,1-4H3,(H,27,34)(H,28,32)(H,29,33)(H,35,36)
InChIKeyNHBCWYCSVACBNJ-UHFFFAOYSA-N
XLogP-1.01
TPSA206.87 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 5-1.01
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]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 19942386
3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 19943642
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
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 19945976
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 19949954
3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 19948497
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 19949948
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 19948577
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
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]propanoic acid
CID 19942370
2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 19948477

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (CID 19948817) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid is CC(C)C(NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)O)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is NHBCWYCSVACBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O7/c1-11(2)18(22(33)29-20(13(4)31)24(35)36)27-23(34)19(12(3)30)28-21(32)16(25)9-14-10-26-17-8-6-5-7-15(14)17/h5-8,10-13,16,18-20,26,30-31H,9,25H2,1-4H3,(H,27,34)(H,28,32)(H,29,33)(H,35,36).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 505.57 g/mol, XLogP of -1.01, 12 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-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 19948817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).