4-amino-3-chlorobenzamide;2-[[(E)-but-2-enoyl]-[[2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]amino]amino]acetic acid

C27H34ClN5O6 — CID 170570506

IUPAC4-amino-3-chlorobenzamide;2-[[(E)-but-2-enoyl]-[[2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]amino]amino]acetic acid
SMILESC/C=C/C(=O)N(CC(=O)O)NC(=O)C(NC(=O)CC(C)(C)C)c1ccccc1.NC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C20H27N3O5.C7H7ClN2O/c1-5-9-16(25)23(13-17(26)27)22-19(28)18(14-10-7-6-8-11-14)21-15(24)12-20(2,3)4;8-5-3-4(7(10)11)1-2-6(5)9/h5-11,18H,12-13H2,1-4H3,(H,21,24)(H,22,28)(H,26,27);1-3H,9H2,(H2,10,11)/b9-5+;
InChIKeyXITBLSJFPYPWAH-SZKNIZGXSA-N
MW560.05 g/mol
LogP2.82
Rot. Bonds8

About 4-amino-3-chlorobenzamide;2-[[(E)-but-2-enoyl]-[[2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]amino]amino]acetic acid

4-amino-3-chlorobenzamide;2-[[(E)-but-2-enoyl]-[[2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]amino]amino]acetic acid (PubChem CID 170570506) has the molecular formula C27H34ClN5O6 and a molecular weight of 560.05 g/mol. Its IUPAC name is 4-amino-3-chlorobenzamide;2-[[(E)-but-2-enoyl]-[[2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]amino]amino]acetic acid.

Molecular Properties

Compound Name4-amino-3-chlorobenzamide;2-[[(E)-but-2-enoyl]-[[2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]amino]amino]acetic acid
PubChem CID170570506
Molecular FormulaC27H34ClN5O6
Molecular Weight560.05 g/mol
Exact Mass559.22
IUPAC Name4-amino-3-chlorobenzamide;2-[[(E)-but-2-enoyl]-[[2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]amino]amino]acetic acid
SMILESC/C=C/C(=O)N(CC(=O)O)NC(=O)C(NC(=O)CC(C)(C)C)c1ccccc1.NC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C20H27N3O5.C7H7ClN2O/c1-5-9-16(25)23(13-17(26)27)22-19(28)18(14-10-7-6-8-11-14)21-15(24)12-20(2,3)4;8-5-3-4(7(10)11)1-2-6(5)9/h5-11,18H,12-13H2,1-4H3,(H,21,24)(H,22,28)(H,26,27);1-3H,9H2,(H2,10,11)/b9-5+;
InChIKeyXITBLSJFPYPWAH-SZKNIZGXSA-N
XLogP2.82
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.05
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chlorobenzamide;2-[[(E)-but-2-enoyl]-[[2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]amino]amino]acetic acid?
The IUPAC name of 4-amino-3-chlorobenzamide;2-[[(E)-but-2-enoyl]-[[2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]amino]amino]acetic acid (CID 170570506) is 4-amino-3-chlorobenzamide;2-[[(E)-but-2-enoyl]-[[2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]amino]amino]acetic acid.
What is the SMILES notation for 4-amino-3-chlorobenzamide;2-[[(E)-but-2-enoyl]-[[2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]amino]amino]acetic acid?
The canonical SMILES for 4-amino-3-chlorobenzamide;2-[[(E)-but-2-enoyl]-[[2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]amino]amino]acetic acid is C/C=C/C(=O)N(CC(=O)O)NC(=O)C(NC(=O)CC(C)(C)C)c1ccccc1.NC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 4-amino-3-chlorobenzamide;2-[[(E)-but-2-enoyl]-[[2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]amino]amino]acetic acid?
The InChIKey is XITBLSJFPYPWAH-SZKNIZGXSA-N. The full InChI is InChI=1S/C20H27N3O5.C7H7ClN2O/c1-5-9-16(25)23(13-17(26)27)22-19(28)18(14-10-7-6-8-11-14)21-15(24)12-20(2,3)4;8-5-3-4(7(10)11)1-2-6(5)9/h5-11,18H,12-13H2,1-4H3,(H,21,24)(H,22,28)(H,26,27);1-3H,9H2,(H2,10,11)/b9-5+;.
What are the key properties of 4-amino-3-chlorobenzamide;2-[[(E)-but-2-enoyl]-[[2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]amino]amino]acetic acid?
4-amino-3-chlorobenzamide;2-[[(E)-but-2-enoyl]-[[2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]amino]amino]acetic acid has a molecular weight of 560.05 g/mol, XLogP of 2.82, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chlorobenzamide;2-[[(E)-but-2-enoyl]-[[2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]amino]amino]acetic acid is sourced from PubChem (CID 170570506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).