N-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide

C12H23N5O4 — CID 142463784

IUPACN-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide
SMILESCNC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC
InChIInChI=1S/C12H23N5O4/c1-6(14-3)10(19)16-7(2)11(20)17-8(5-9(13)18)12(21)15-4/h6-8,14H,5H2,1-4H3,(H2,13,18)(H,15,21)(H,16,19)(H,17,20)
InChIKeyWLVUXTYVJZVXOL-UHFFFAOYSA-N
MW301.35 g/mol
LogP-2.79
Rot. Bonds8

About N-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide

N-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide (PubChem CID 142463784) has the molecular formula C12H23N5O4 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide.

Molecular Properties

Compound NameN-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide
PubChem CID142463784
Molecular FormulaC12H23N5O4
Molecular Weight301.35 g/mol
Exact Mass301.18
IUPAC NameN-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide
SMILESCNC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC
InChIInChI=1S/C12H23N5O4/c1-6(14-3)10(19)16-7(2)11(20)17-8(5-9(13)18)12(21)15-4/h6-8,14H,5H2,1-4H3,(H2,13,18)(H,15,21)(H,16,19)(H,17,20)
InChIKeyWLVUXTYVJZVXOL-UHFFFAOYSA-N
XLogP-2.79
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 5-2.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 22652123
4-amino-2-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 22652083
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide
CID 102041700
(4Z)-4-ethylidene-N,5-dimethyl-2-[2-(methylamino)propanoylamino]octanamide
CID 166777670
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide
CID 102041698
2-[2-(methylamino)propanoylamino]propanamide
CID 62637644
(2S)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175735498
2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-N-(1-sulfanylethyl)butanediamide
CID 91476558
4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 22653277
2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]propanoic acid
CID 18254526
(4S)-4-amino-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455285
4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18501404

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide?
The IUPAC name of N-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide (CID 142463784) is N-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide.
What is the SMILES notation for N-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide?
The canonical SMILES for N-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide is CNC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC.
What is the InChIKey of N-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide?
The InChIKey is WLVUXTYVJZVXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O4/c1-6(14-3)10(19)16-7(2)11(20)17-8(5-9(13)18)12(21)15-4/h6-8,14H,5H2,1-4H3,(H2,13,18)(H,15,21)(H,16,19)(H,17,20).
What are the key properties of N-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide?
N-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide has a molecular weight of 301.35 g/mol, XLogP of -2.79, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide is sourced from PubChem (CID 142463784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).