potassium [5-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]-iodophosphanide

C20H28IKN3O4P — CID 164963645

IUPACpotassium [5-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]-iodophosphanide
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)CCC(=O)[P-]I.[K+]
InChIInChI=1S/C20H28IN3O4P.K/c1-13(2)10-15(17(25)8-9-19(27)29-21)24-20(28)16(23-18(26)12-22)11-14-6-4-3-5-7-14;/h3-7,13,15-16H,8-12,22H2,1-2H3,(H,23,26)(H,24,28);/q-1;+1
InChIKeyCEDHMMXXFLGXQL-UHFFFAOYSA-N
MW571.44 g/mol
LogP-0.62
Rot. Bonds13

About potassium [5-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]-iodophosphanide

potassium [5-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]-iodophosphanide (PubChem CID 164963645) has the molecular formula C20H28IKN3O4P and a molecular weight of 571.44 g/mol. Its IUPAC name is potassium [5-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]-iodophosphanide.

Molecular Properties

Compound Namepotassium [5-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]-iodophosphanide
PubChem CID164963645
Molecular FormulaC20H28IKN3O4P
Molecular Weight571.44 g/mol
Exact Mass571.05
IUPAC Namepotassium [5-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]-iodophosphanide
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)CCC(=O)[P-]I.[K+]
InChIInChI=1S/C20H28IN3O4P.K/c1-13(2)10-15(17(25)8-9-19(27)29-21)24-20(28)16(23-18(26)12-22)11-14-6-4-3-5-7-14;/h3-7,13,15-16H,8-12,22H2,1-2H3,(H,23,26)(H,24,28);/q-1;+1
InChIKeyCEDHMMXXFLGXQL-UHFFFAOYSA-N
XLogP-0.62
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.44
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18485806
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834
ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 68817854
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18490217
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18492445
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18490044
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18488848
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 101146922
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18490127
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18490161
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18490909
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 10231061

Frequently Asked Questions

What is the IUPAC name of potassium [5-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]-iodophosphanide?
The IUPAC name of potassium [5-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]-iodophosphanide (CID 164963645) is potassium [5-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]-iodophosphanide.
What is the SMILES notation for potassium [5-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]-iodophosphanide?
The canonical SMILES for potassium [5-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]-iodophosphanide is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)CCC(=O)[P-]I.[K+].
What is the InChIKey of potassium [5-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]-iodophosphanide?
The InChIKey is CEDHMMXXFLGXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28IN3O4P.K/c1-13(2)10-15(17(25)8-9-19(27)29-21)24-20(28)16(23-18(26)12-22)11-14-6-4-3-5-7-14;/h3-7,13,15-16H,8-12,22H2,1-2H3,(H,23,26)(H,24,28);/q-1;+1.
What are the key properties of potassium [5-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]-iodophosphanide?
potassium [5-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]-iodophosphanide has a molecular weight of 571.44 g/mol, XLogP of -0.62, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [5-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]-iodophosphanide is sourced from PubChem (CID 164963645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).