2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

C18H30N6O10 — CID 18479465

IUPAC2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H30N6O10/c19-8(1-4-12(20)26)15(30)22-9(2-5-13(21)27)16(31)24-11(7-25)17(32)23-10(18(33)34)3-6-14(28)29/h8-11,25H,1-7,19H2,(H2,20,26)(H2,21,27)(H,22,30)(H,23,32)(H,24,31)(H,28,29)(H,33,34)
InChIKeyMRYAHHUUKVEBLE-UHFFFAOYSA-N
MW490.47 g/mol
LogP-4.76
Rot. Bonds17

About 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (PubChem CID 18479465) has the molecular formula C18H30N6O10 and a molecular weight of 490.47 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
PubChem CID18479465
Molecular FormulaC18H30N6O10
Molecular Weight490.47 g/mol
Exact Mass490.20
IUPAC Name2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H30N6O10/c19-8(1-4-12(20)26)15(30)22-9(2-5-13(21)27)16(31)24-11(7-25)17(32)23-10(18(33)34)3-6-14(28)29/h8-11,25H,1-7,19H2,(H2,20,26)(H2,21,27)(H,22,30)(H,23,32)(H,24,31)(H,28,29)(H,33,34)
InChIKeyMRYAHHUUKVEBLE-UHFFFAOYSA-N
XLogP-4.76
TPSA294.33 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 5-4.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18482879
2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18265140
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18220801
4-amino-5-[[5-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264971
5-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18478897
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18479065
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 67053722
4-amino-5-[[5-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18220251
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22698681
4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263785
5-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18482800
2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18481460

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (CID 18479465) is 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is NC(=O)CCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The InChIKey is MRYAHHUUKVEBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O10/c19-8(1-4-12(20)26)15(30)22-9(2-5-13(21)27)16(31)24-11(7-25)17(32)23-10(18(33)34)3-6-14(28)29/h8-11,25H,1-7,19H2,(H2,20,26)(H2,21,27)(H,22,30)(H,23,32)(H,24,31)(H,28,29)(H,33,34).
What are the key properties of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid has a molecular weight of 490.47 g/mol, XLogP of -4.76, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18479465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).