(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide

C16H26N6O4 — CID 173062124

IUPAC(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide
SMILESCC(C)C[C@@H](C=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C16H26N6O4/c1-9(2)3-11(7-23)21-16(26)13(5-14(18)24)22-15(25)12(17)4-10-6-19-8-20-10/h6-9,11-13H,3-5,17H2,1-2H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)/t11-,12-,13-/m0/s1
InChIKeyXKHZJBPJYAYGSE-AVGNSLFASA-N
MW366.42 g/mol
LogP-1.63
Rot. Bonds11

About (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide

(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide (PubChem CID 173062124) has the molecular formula C16H26N6O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide
PubChem CID173062124
Molecular FormulaC16H26N6O4
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide
SMILESCC(C)C[C@@H](C=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C16H26N6O4/c1-9(2)3-11(7-23)21-16(26)13(5-14(18)24)22-15(25)12(17)4-10-6-19-8-20-10/h6-9,11-13H,3-5,17H2,1-2H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)/t11-,12-,13-/m0/s1
InChIKeyXKHZJBPJYAYGSE-AVGNSLFASA-N
XLogP-1.63
TPSA173.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 5-1.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18493639
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-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18493759
4-[(2-amino-4-methylpentanoyl)amino]-5-[[(2S)-1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 90967991
2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18497867
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
2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18500248
tert-butyl 2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetate
CID 51443399
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-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18493748
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-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18300780

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide (CID 173062124) is (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide is CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide?
The InChIKey is XKHZJBPJYAYGSE-AVGNSLFASA-N. The full InChI is InChI=1S/C16H26N6O4/c1-9(2)3-11(7-23)21-16(26)13(5-14(18)24)22-15(25)12(17)4-10-6-19-8-20-10/h6-9,11-13H,3-5,17H2,1-2H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide?
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide has a molecular weight of 366.42 g/mol, XLogP of -1.63, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide is sourced from PubChem (CID 173062124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).