2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid

C19H35N5O8 — CID 18483483

IUPAC2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCC(N)=O)C(C)O)C(C)O)C(=O)O
InChIInChI=1S/C19H35N5O8/c1-5-8(2)13(19(31)32)22-17(29)15(10(4)26)24-18(30)14(9(3)25)23-16(28)11(20)6-7-12(21)27/h8-11,13-15,25-26H,5-7,20H2,1-4H3,(H2,21,27)(H,22,29)(H,23,28)(H,24,30)(H,31,32)
InChIKeyRDXRGWZWJSJPBB-UHFFFAOYSA-N
MW461.52 g/mol
LogP-3.07
Rot. Bonds14

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18483483) has the molecular formula C19H35N5O8 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
PubChem CID18483483
Molecular FormulaC19H35N5O8
Molecular Weight461.52 g/mol
Exact Mass461.25
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCC(N)=O)C(C)O)C(C)O)C(=O)O
InChIInChI=1S/C19H35N5O8/c1-5-8(2)13(19(31)32)22-17(29)15(10(4)26)24-18(30)14(9(3)25)23-16(28)11(20)6-7-12(21)27/h8-11,13-15,25-26H,5-7,20H2,1-4H3,(H2,21,27)(H,22,29)(H,23,28)(H,24,30)(H,31,32)
InChIKeyRDXRGWZWJSJPBB-UHFFFAOYSA-N
XLogP-3.07
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 5-3.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 145455220
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18483490
(2S)-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 145455114
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18480687
4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478161
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18483344
(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 145455038
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 22658787
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18297925
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18483480
2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 18484423
2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18478354

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (CID 18483483) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCC(N)=O)C(C)O)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is RDXRGWZWJSJPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O8/c1-5-8(2)13(19(31)32)22-17(29)15(10(4)26)24-18(30)14(9(3)25)23-16(28)11(20)6-7-12(21)27/h8-11,13-15,25-26H,5-7,20H2,1-4H3,(H2,21,27)(H,22,29)(H,23,28)(H,24,30)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 461.52 g/mol, XLogP of -3.07, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18483483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).