2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

C24H32N6O9 — CID 19944748

IUPAC2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESNC(=O)CCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C24H32N6O9/c25-14(9-12-10-27-15-4-2-1-3-13(12)15)21(35)28-16(5-7-19(26)32)22(36)30-18(11-31)23(37)29-17(24(38)39)6-8-20(33)34/h1-4,10,14,16-18,27,31H,5-9,11,25H2,(H2,26,32)(H,28,35)(H,29,37)(H,30,36)(H,33,34)(H,38,39)
InChIKeySXYLWTRPXSSHKC-UHFFFAOYSA-N
MW548.55 g/mol
LogP-2.30
Rot. Bonds16

About 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (PubChem CID 19944748) has the molecular formula C24H32N6O9 and a molecular weight of 548.55 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
PubChem CID19944748
Molecular FormulaC24H32N6O9
Molecular Weight548.55 g/mol
Exact Mass548.22
IUPAC Name2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESNC(=O)CCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C24H32N6O9/c25-14(9-12-10-27-15-4-2-1-3-13(12)15)21(35)28-16(5-7-19(26)32)22(36)30-18(11-31)23(37)29-17(24(38)39)6-8-20(33)34/h1-4,10,14,16-18,27,31H,5-9,11,25H2,(H2,26,32)(H,28,35)(H,29,37)(H,30,36)(H,33,34)(H,38,39)
InChIKeySXYLWTRPXSSHKC-UHFFFAOYSA-N
XLogP-2.30
TPSA267.03 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 5-2.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 19948927
5-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 19944510
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 19944708
2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]pentanedioic acid
CID 19944449
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 19948286
5-amino-2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 19942912
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 19942355
2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 19947361
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 22654818
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 19944370
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 19948347
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 22658973

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (CID 19944748) is 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is NC(=O)CCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The InChIKey is SXYLWTRPXSSHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O9/c25-14(9-12-10-27-15-4-2-1-3-13(12)15)21(35)28-16(5-7-19(26)32)22(36)30-18(11-31)23(37)29-17(24(38)39)6-8-20(33)34/h1-4,10,14,16-18,27,31H,5-9,11,25H2,(H2,26,32)(H,28,35)(H,29,37)(H,30,36)(H,33,34)(H,38,39).
What are the key properties of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid has a molecular weight of 548.55 g/mol, XLogP of -2.30, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 19944748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).