(4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane

C14H31N5O4 — CID 144903460

IUPAC(4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane
SMILESCC.CN[C@@H](CN)C(=O)NCCNC(=O)[C@H](CCC(=O)O)NC
InChIInChI=1S/C12H25N5O4.C2H6/c1-14-8(3-4-10(18)19)11(20)16-5-6-17-12(21)9(7-13)15-2;1-2/h8-9,14-15H,3-7,13H2,1-2H3,(H,16,20)(H,17,21)(H,18,19);1-2H3/t8-,9-;/m0./s1
InChIKeyAYQQOXUHJKWNFE-OZZZDHQUSA-N
MW333.43 g/mol
LogP-1.76
Rot. Bonds11

About (4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane

(4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane (PubChem CID 144903460) has the molecular formula C14H31N5O4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane.

Molecular Properties

Compound Name(4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane
PubChem CID144903460
Molecular FormulaC14H31N5O4
Molecular Weight333.43 g/mol
Exact Mass333.24
IUPAC Name(4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane
SMILESCC.CN[C@@H](CN)C(=O)NCCNC(=O)[C@H](CCC(=O)O)NC
InChIInChI=1S/C12H25N5O4.C2H6/c1-14-8(3-4-10(18)19)11(20)16-5-6-17-12(21)9(7-13)15-2;1-2/h8-9,14-15H,3-7,13H2,1-2H3,(H,16,20)(H,17,21)(H,18,19);1-2H3/t8-,9-;/m0./s1
InChIKeyAYQQOXUHJKWNFE-OZZZDHQUSA-N
XLogP-1.76
TPSA145.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 5-1.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane with MolForge

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Related Compounds

5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid
CID 123412371
(4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane
CID 144903478
(4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 166852807
(4R)-5-(2-aminoethylamino)-5-oxo-4-(propanoylamino)pentanoic acid;ethane
CID 145215889
3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid
CID 135251442
5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174184455
(4R)-4-(methylamino)-5-oxo-5-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]pentanoic acid
CID 168928235
ethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid
CID 177135801
(4S)-5-iodo-4-(methylamino)-5-oxopentanoic acid
CID 118303517
4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane
CID 166081986
3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid
CID 162702217
2-hydroxyacetaldehyde;2-(methylamino)pentanedioic acid
CID 143106959

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane?
The IUPAC name of (4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane (CID 144903460) is (4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane.
What is the SMILES notation for (4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane?
The canonical SMILES for (4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane is CC.CN[C@@H](CN)C(=O)NCCNC(=O)[C@H](CCC(=O)O)NC.
What is the InChIKey of (4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane?
The InChIKey is AYQQOXUHJKWNFE-OZZZDHQUSA-N. The full InChI is InChI=1S/C12H25N5O4.C2H6/c1-14-8(3-4-10(18)19)11(20)16-5-6-17-12(21)9(7-13)15-2;1-2/h8-9,14-15H,3-7,13H2,1-2H3,(H,16,20)(H,17,21)(H,18,19);1-2H3/t8-,9-;/m0./s1.
What are the key properties of (4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane?
(4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane has a molecular weight of 333.43 g/mol, XLogP of -1.76, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane is sourced from PubChem (CID 144903460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).