5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

C18H32N6O8 — CID 18300381

IUPAC5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C18H32N6O8/c1-8(2)5-9(19)15(28)24-12(7-25)17(30)23-11(6-14(21)27)16(29)22-10(18(31)32)3-4-13(20)26/h8-12,25H,3-7,19H2,1-2H3,(H2,20,26)(H2,21,27)(H,22,29)(H,23,30)(H,24,28)(H,31,32)
InChIKeyHKPSDCXRLMAWDO-UHFFFAOYSA-N
MW460.49 g/mol
LogP-3.97
Rot. Bonds15

About 5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18300381) has the molecular formula C18H32N6O8 and a molecular weight of 460.49 g/mol. Its IUPAC name is 5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
PubChem CID18300381
Molecular FormulaC18H32N6O8
Molecular Weight460.49 g/mol
Exact Mass460.23
IUPAC Name5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C18H32N6O8/c1-8(2)5-9(19)15(28)24-12(7-25)17(30)23-11(6-14(21)27)16(29)22-10(18(31)32)3-4-13(20)26/h8-12,25H,3-7,19H2,1-2H3,(H2,20,26)(H2,21,27)(H,22,29)(H,23,30)(H,24,28)(H,31,32)
InChIKeyHKPSDCXRLMAWDO-UHFFFAOYSA-N
XLogP-3.97
TPSA257.03 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 5-3.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 18300638
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18300385
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 22704484
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-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 22703768
2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 22654523
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 22705043
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18743306
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 134825409
5-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 18233680
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22704933
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18300658

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (CID 18300381) is 5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is HKPSDCXRLMAWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O8/c1-8(2)5-9(19)15(28)24-12(7-25)17(30)23-11(6-14(21)27)16(29)22-10(18(31)32)3-4-13(20)26/h8-12,25H,3-7,19H2,1-2H3,(H2,20,26)(H2,21,27)(H,22,29)(H,23,30)(H,24,28)(H,31,32).
What are the key properties of 5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 460.49 g/mol, XLogP of -3.97, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18300381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).