2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C20H33N7O7 — CID 18300780

IUPAC2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)CC(N)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)O
InChIInChI=1S/C20H33N7O7/c1-9(2)4-12(21)17(30)27-16(10(3)28)19(32)25-13(6-15(22)29)18(31)26-14(20(33)34)5-11-7-23-8-24-11/h7-10,12-14,16,28H,4-6,21H2,1-3H3,(H2,22,29)(H,23,24)(H,25,32)(H,26,31)(H,27,30)(H,33,34)
InChIKeyICPNRUYWZMIULR-UHFFFAOYSA-N
MW483.53 g/mol
LogP-2.88
Rot. Bonds14

About 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18300780) has the molecular formula C20H33N7O7 and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID18300780
Molecular FormulaC20H33N7O7
Molecular Weight483.53 g/mol
Exact Mass483.24
IUPAC Name2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)CC(N)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)O
InChIInChI=1S/C20H33N7O7/c1-9(2)4-12(21)17(30)27-16(10(3)28)19(32)25-13(6-15(22)29)18(31)26-14(20(33)34)5-11-7-23-8-24-11/h7-10,12-14,16,28H,4-6,21H2,1-3H3,(H2,22,29)(H,23,24)(H,25,32)(H,26,31)(H,27,30)(H,33,34)
InChIKeyICPNRUYWZMIULR-UHFFFAOYSA-N
XLogP-2.88
TPSA242.62 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 5-2.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

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Related Compounds

3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18300800
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 22705675
2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18493757
2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18493759
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18250019
4-amino-5-[[4-amino-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263579
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18483202
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 22705678
3-amino-4-[[1-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18249753
2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18496679
2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18499061
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18483362

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18300780) is 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(C)CC(N)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is ICPNRUYWZMIULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O7/c1-9(2)4-12(21)17(30)27-16(10(3)28)19(32)25-13(6-15(22)29)18(31)26-14(20(33)34)5-11-7-23-8-24-11/h7-10,12-14,16,28H,4-6,21H2,1-3H3,(H2,22,29)(H,23,24)(H,25,32)(H,26,31)(H,27,30)(H,33,34).
What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 483.53 g/mol, XLogP of -2.88, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18300780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).