5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid

C22H40N3O7P — CID 166960953

IUPAC5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid
SMILESCN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)C(C)(C)CC(C)C(=O)O)C(=O)O)C(=O)P(C)C
InChIInChI=1S/C22H40N3O7P/c1-14(18(27)28)13-22(2,3)21(32)25-15(19(29)30)10-11-17(26)24-12-8-7-9-16(23-4)20(31)33(5)6/h14-16,23H,7-13H2,1-6H3,(H,24,26)(H,25,32)(H,27,28)(H,29,30)/t14?,15-,16-/m0/s1
InChIKeyBVJLJIJWSIHMPB-YVZMLIKISA-N
MW489.55 g/mol
LogP1.62
Rot. Bonds17

About 5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid

5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid (PubChem CID 166960953) has the molecular formula C22H40N3O7P and a molecular weight of 489.55 g/mol. Its IUPAC name is 5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid
PubChem CID166960953
Molecular FormulaC22H40N3O7P
Molecular Weight489.55 g/mol
Exact Mass489.26
IUPAC Name5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid
SMILESCN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)C(C)(C)CC(C)C(=O)O)C(=O)O)C(=O)P(C)C
InChIInChI=1S/C22H40N3O7P/c1-14(18(27)28)13-22(2,3)21(32)25-15(19(29)30)10-11-17(26)24-12-8-7-9-16(23-4)20(31)33(5)6/h14-16,23H,7-13H2,1-6H3,(H,24,26)(H,25,32)(H,27,28)(H,29,30)/t14?,15-,16-/m0/s1
InChIKeyBVJLJIJWSIHMPB-YVZMLIKISA-N
XLogP1.62
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-(methylamino)propanoyl]amino]propanoylamino]hexanoic acid
CID 146580229
(2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid
CID 90209237
5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid
CID 168992251
5-[4-[amino(hydroxy)phosphanyl]oxybutylamino]-2-(methylamino)-5-oxopentanoic acid
CID 144707010
(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-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123451623
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid
CID 126757815
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid
CID 59476985
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
6-[(2-bromoacetyl)amino]-2-methylhexanoic acid
CID 118167390

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid (CID 166960953) is 5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid is CN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)C(C)(C)CC(C)C(=O)O)C(=O)O)C(=O)P(C)C.
What is the InChIKey of 5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid?
The InChIKey is BVJLJIJWSIHMPB-YVZMLIKISA-N. The full InChI is InChI=1S/C22H40N3O7P/c1-14(18(27)28)13-22(2,3)21(32)25-15(19(29)30)10-11-17(26)24-12-8-7-9-16(23-4)20(31)33(5)6/h14-16,23H,7-13H2,1-6H3,(H,24,26)(H,25,32)(H,27,28)(H,29,30)/t14?,15-,16-/m0/s1.
What are the key properties of 5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid?
5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid has a molecular weight of 489.55 g/mol, XLogP of 1.62, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid is sourced from PubChem (CID 166960953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).