5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid

C27H30F4N3O10P — CID 18715491

IUPAC5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid
SMILESCC(CCC(=O)O)C(=O)NC(Cc1ccc(C(F)(F)C(=O)O)cc1)C(=O)NC(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(N)=O
InChIInChI=1S/C27H30F4N3O10P/c1-14(2-11-21(35)36)23(38)34-20(13-16-3-7-17(8-4-16)26(28,29)25(40)41)24(39)33-19(22(32)37)12-15-5-9-18(10-6-15)27(30,31)45(42,43)44/h3-10,14,19-20H,2,11-13H2,1H3,(H2,32,37)(H,33,39)(H,34,38)(H,35,36)(H,40,41)(H2,42,43,44)
InChIKeyBDBYMYZEFZHWMM-UHFFFAOYSA-N
MW663.51 g/mol
LogP1.83
Rot. Bonds16

About 5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid

5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid (PubChem CID 18715491) has the molecular formula C27H30F4N3O10P and a molecular weight of 663.51 g/mol. Its IUPAC name is 5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid
PubChem CID18715491
Molecular FormulaC27H30F4N3O10P
Molecular Weight663.51 g/mol
Exact Mass663.16
IUPAC Name5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid
SMILESCC(CCC(=O)O)C(=O)NC(Cc1ccc(C(F)(F)C(=O)O)cc1)C(=O)NC(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(N)=O
InChIInChI=1S/C27H30F4N3O10P/c1-14(2-11-21(35)36)23(38)34-20(13-16-3-7-17(8-4-16)26(28,29)25(40)41)24(39)33-19(22(32)37)12-15-5-9-18(10-6-15)27(30,31)45(42,43)44/h3-10,14,19-20H,2,11-13H2,1H3,(H2,32,37)(H,33,39)(H,34,38)(H,35,36)(H,40,41)(H2,42,43,44)
InChIKeyBDBYMYZEFZHWMM-UHFFFAOYSA-N
XLogP1.83
TPSA233.42 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.51
LogP ≤ 51.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid with MolForge

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Related Compounds

3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 59875004
2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid
CID 18715479
[[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 59875046
4-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10096061
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10483007
2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 18715474
(4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid
CID 10745227
(4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid
CID 16740923
[[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid
CID 149354226
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73350151
[[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 59875014
(2S)-2-[[(1S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126702193

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid (CID 18715491) is 5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid is CC(CCC(=O)O)C(=O)NC(Cc1ccc(C(F)(F)C(=O)O)cc1)C(=O)NC(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(N)=O.
What is the InChIKey of 5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid?
The InChIKey is BDBYMYZEFZHWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N3O10P/c1-14(2-11-21(35)36)23(38)34-20(13-16-3-7-17(8-4-16)26(28,29)25(40)41)24(39)33-19(22(32)37)12-15-5-9-18(10-6-15)27(30,31)45(42,43)44/h3-10,14,19-20H,2,11-13H2,1H3,(H2,32,37)(H,33,39)(H,34,38)(H,35,36)(H,40,41)(H2,42,43,44).
What are the key properties of 5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid?
5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid has a molecular weight of 663.51 g/mol, XLogP of 1.83, 16 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid is sourced from PubChem (CID 18715491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).