2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid

C28H44FN7O14 — CID 123451623

IUPAC2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
SMILESCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCCCC(NN)C(=O)F)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C28H44FN7O14/c1-14(37)32-16(25(43)44)6-10-21(39)34-18(27(47)48)8-12-23(41)35-19(28(49)50)7-11-22(40)33-17(26(45)46)5-9-20(38)31-13-3-2-4-15(36-30)24(29)42/h15-19,36H,2-13,30H2,1H3,(H,31,38)(H,32,37)(H,33,40)(H,34,39)(H,35,41)(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyGNFDCUKTEUMQLC-UHFFFAOYSA-N
MW721.69 g/mol
LogP-2.98
Rot. Bonds27

About 2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid

2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid (PubChem CID 123451623) has the molecular formula C28H44FN7O14 and a molecular weight of 721.69 g/mol. Its IUPAC name is 2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
PubChem CID123451623
Molecular FormulaC28H44FN7O14
Molecular Weight721.69 g/mol
Exact Mass721.29
IUPAC Name2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
SMILESCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCCCC(NN)C(=O)F)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C28H44FN7O14/c1-14(37)32-16(25(43)44)6-10-21(39)34-18(27(47)48)8-12-23(41)35-19(28(49)50)7-11-22(40)33-17(26(45)46)5-9-20(38)31-13-3-2-4-15(36-30)24(29)42/h15-19,36H,2-13,30H2,1H3,(H,31,38)(H,32,37)(H,33,40)(H,34,39)(H,35,41)(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyGNFDCUKTEUMQLC-UHFFFAOYSA-N
XLogP-2.98
TPSA349.82 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.69
LogP ≤ 5-2.98
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
CID 167256422
2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-oxo-4-[[6-oxo-5-(propylamino)heptyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123418902
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191
3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid
CID 123581294
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 88990702
2,6-bis(3-sulfanylpropanoylamino)hexanoic acid
CID 89167992
18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 162681415
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid (CID 123451623) is 2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid is CC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCCCC(NN)C(=O)F)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?
The InChIKey is GNFDCUKTEUMQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44FN7O14/c1-14(37)32-16(25(43)44)6-10-21(39)34-18(27(47)48)8-12-23(41)35-19(28(49)50)7-11-22(40)33-17(26(45)46)5-9-20(38)31-13-3-2-4-15(36-30)24(29)42/h15-19,36H,2-13,30H2,1H3,(H,31,38)(H,32,37)(H,33,40)(H,34,39)(H,35,41)(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?
2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid has a molecular weight of 721.69 g/mol, XLogP of -2.98, 27 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123451623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).