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

C15H25N5O8 — CID 67053722

IUPAC(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C15H25N5O8/c16-7(1-4-10(17)21)13(25)19-8(2-5-11(18)22)14(26)20-9(15(27)28)3-6-12(23)24/h7-9H,1-6,16H2,(H2,17,21)(H2,18,22)(H,19,25)(H,20,26)(H,23,24)(H,27,28)/t7-,8-,9-/m0/s1
InChIKeyXFKUFUJECJUQTQ-CIUDSAMLSA-N
MW403.39 g/mol
LogP-3.24
Rot. Bonds14

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

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (PubChem CID 67053722) has the molecular formula C15H25N5O8 and a molecular weight of 403.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
PubChem CID67053722
Molecular FormulaC15H25N5O8
Molecular Weight403.39 g/mol
Exact Mass403.17
IUPAC Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C15H25N5O8/c16-7(1-4-10(17)21)13(25)19-8(2-5-11(18)22)14(26)20-9(15(27)28)3-6-12(23)24/h7-9H,1-6,16H2,(H2,17,21)(H2,18,22)(H,19,25)(H,20,26)(H,23,24)(H,27,28)/t7-,8-,9-/m0/s1
InChIKeyXFKUFUJECJUQTQ-CIUDSAMLSA-N
XLogP-3.24
TPSA245.00 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 5-3.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-[[5-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18220251
4-amino-5-[[1-[[5-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263776
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-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18479465
2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18265140
2-[[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18263773
2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18264939
5-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-oxopentanoic acid
CID 18220565
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
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
(4S)-4-amino-5-[[(2S)-5-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145455354
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18220801

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (CID 67053722) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is NC(=O)CC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
The InChIKey is XFKUFUJECJUQTQ-CIUDSAMLSA-N. The full InChI is InChI=1S/C15H25N5O8/c16-7(1-4-10(17)21)13(25)19-8(2-5-11(18)22)14(26)20-9(15(27)28)3-6-12(23)24/h7-9H,1-6,16H2,(H2,17,21)(H2,18,22)(H,19,25)(H,20,26)(H,23,24)(H,27,28)/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid has a molecular weight of 403.39 g/mol, XLogP of -3.24, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 67053722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).