2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid

C15H26N4O7 — CID 23644490

IUPAC2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid
SMILESCC(NC(=O)C(C)NC(=O)CCCCC(NC(=O)CN)C(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26)
InChIKeyRALBRZJHHGWNNU-UHFFFAOYSA-N
MW374.39 g/mol
LogP-1.83
Rot. Bonds12

About 2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid

2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid (PubChem CID 23644490) has the molecular formula C15H26N4O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid.

Molecular Properties

Compound Name2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid
PubChem CID23644490
Molecular FormulaC15H26N4O7
Molecular Weight374.39 g/mol
Exact Mass374.18
IUPAC Name2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid
SMILESCC(NC(=O)C(C)NC(=O)CCCCC(NC(=O)CN)C(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26)
InChIKeyRALBRZJHHGWNNU-UHFFFAOYSA-N
XLogP-1.83
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.39
LogP ≤ 5-1.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoic acid
CID 44968172
(2R)-2-[[(2R)-2-(8-aminooctanoylamino)propanoyl]amino]propanoic acid
CID 101100546
2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid
CID 18489077
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 44612560
[(1S)-1-[[(6S)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]ethyl]-oxido-oxophosphanium
CID 6914366
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 175723724
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
2-[[6-amino-2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]propanoic acid
CID 18485756

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid?
The IUPAC name of 2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid (CID 23644490) is 2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid.
What is the SMILES notation for 2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid?
The canonical SMILES for 2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid is CC(NC(=O)C(C)NC(=O)CCCCC(NC(=O)CN)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid?
The InChIKey is RALBRZJHHGWNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26).
What are the key properties of 2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid?
2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid has a molecular weight of 374.39 g/mol, XLogP of -1.83, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid is sourced from PubChem (CID 23644490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).