1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid

C25H37Cl2N3O6 — CID 20832988

IUPAC1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCCCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O.O=C(CCl)CCl
InChIInChI=1S/C22H33N3O5.C3H4Cl2O/c1-4-5-11-17(23-14-26)20(27)24-18(12-15(2)3)21(28)25-19(22(29)30)13-16-9-7-6-8-10-16;4-1-3(6)2-5/h6-10,14-15,17-19H,4-5,11-13H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30);1-2H2
InChIKeyKTNLECXPQZVUSI-UHFFFAOYSA-N
MW546.49 g/mol
LogP2.67
Rot. Bonds16

About 1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid

1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 20832988) has the molecular formula C25H37Cl2N3O6 and a molecular weight of 546.49 g/mol. Its IUPAC name is 1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid
PubChem CID20832988
Molecular FormulaC25H37Cl2N3O6
Molecular Weight546.49 g/mol
Exact Mass545.21
IUPAC Name1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCCCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O.O=C(CCl)CCl
InChIInChI=1S/C22H33N3O5.C3H4Cl2O/c1-4-5-11-17(23-14-26)20(27)24-18(12-15(2)3)21(28)25-19(22(29)30)13-16-9-7-6-8-10-16;4-1-3(6)2-5/h6-10,14-15,17-19H,4-5,11-13H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30);1-2H2
InChIKeyKTNLECXPQZVUSI-UHFFFAOYSA-N
XLogP2.67
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 23196259
2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 156569259
2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 101164813
2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 71336277
2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
CID 4365
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-iodophenyl)propanoic acid
CID 124930786
2-[[2-[[2-(formyloxyamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 174409901
[5-carbamoyl-11-[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]oxy-7,10-dioxoundecyl]azanium
CID 59010991
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
CID 174301937

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 20832988) is 1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid is CCCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O.O=C(CCl)CCl.
What is the InChIKey of 1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is KTNLECXPQZVUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5.C3H4Cl2O/c1-4-5-11-17(23-14-26)20(27)24-18(12-15(2)3)21(28)25-19(22(29)30)13-16-9-7-6-8-10-16;4-1-3(6)2-5/h6-10,14-15,17-19H,4-5,11-13H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30);1-2H2.
What are the key properties of 1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 546.49 g/mol, XLogP of 2.67, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 20832988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).