5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

C24H30N6O10 — CID 18248047

IUPAC5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C24H30N6O10/c25-13(8-19(32)33)21(36)29-17(9-20(34)35)23(38)30-16(7-11-10-27-14-4-2-1-3-12(11)14)22(37)28-15(24(39)40)5-6-18(26)31/h1-4,10,13,15-17,27H,5-9,25H2,(H2,26,31)(H,28,37)(H,29,36)(H,30,38)(H,32,33)(H,34,35)(H,39,40)
InChIKeyCELAWAOPQHRBDA-UHFFFAOYSA-N
MW562.54 g/mol
LogP-2.21
Rot. Bonds16

About 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18248047) has the molecular formula C24H30N6O10 and a molecular weight of 562.54 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
PubChem CID18248047
Molecular FormulaC24H30N6O10
Molecular Weight562.54 g/mol
Exact Mass562.20
IUPAC Name5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C24H30N6O10/c25-13(8-19(32)33)21(36)29-17(9-20(34)35)23(38)30-16(7-11-10-27-14-4-2-1-3-12(11)14)22(37)28-15(24(39)40)5-6-18(26)31/h1-4,10,13,15-17,27H,5-9,25H2,(H2,26,31)(H,28,37)(H,29,36)(H,30,38)(H,32,33)(H,34,35)(H,39,40)
InChIKeyCELAWAOPQHRBDA-UHFFFAOYSA-N
XLogP-2.21
TPSA284.10 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.54
LogP ≤ 5-2.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

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-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 19944510
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
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
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 22653220
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 19943512
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18301477
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18483819
5-amino-2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18255629
4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478242
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18746639
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18478707

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 18248047) is 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is CELAWAOPQHRBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O10/c25-13(8-19(32)33)21(36)29-17(9-20(34)35)23(38)30-16(7-11-10-27-14-4-2-1-3-12(11)14)22(37)28-15(24(39)40)5-6-18(26)31/h1-4,10,13,15-17,27H,5-9,25H2,(H2,26,31)(H,28,37)(H,29,36)(H,30,38)(H,32,33)(H,34,35)(H,39,40).
What are the key properties of 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 562.54 g/mol, XLogP of -2.21, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18248047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).