2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetic acid

C26H29ClFN5O6 — CID 170314768

IUPAC2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetic acid
SMILESC=C(F)C(=O)N(CC(=O)O)NC(=O)C(NC(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C26H29ClFN5O6/c1-14(28)25(39)33(13-19(34)35)32-23(37)20(15-8-6-5-7-9-15)30-24(38)21(26(2,3)4)31-22(36)16-10-11-18(29)17(27)12-16/h5-12,20-21H,1,13,29H2,2-4H3,(H,30,38)(H,31,36)(H,32,37)(H,34,35)
InChIKeyMUWRDPZXVJFBDH-UHFFFAOYSA-N
MW562.00 g/mol
LogP2.35
Rot. Bonds9

About 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetic acid

2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetic acid (PubChem CID 170314768) has the molecular formula C26H29ClFN5O6 and a molecular weight of 562.00 g/mol. Its IUPAC name is 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetic acid
PubChem CID170314768
Molecular FormulaC26H29ClFN5O6
Molecular Weight562.00 g/mol
Exact Mass561.18
IUPAC Name2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetic acid
SMILESC=C(F)C(=O)N(CC(=O)O)NC(=O)C(NC(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C26H29ClFN5O6/c1-14(28)25(39)33(13-19(34)35)32-23(37)20(15-8-6-5-7-9-15)30-24(38)21(26(2,3)4)31-22(36)16-10-11-18(29)17(27)12-16/h5-12,20-21H,1,13,29H2,2-4H3,(H,30,38)(H,31,36)(H,32,37)(H,34,35)
InChIKeyMUWRDPZXVJFBDH-UHFFFAOYSA-N
XLogP2.35
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.00
LogP ≤ 52.35
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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Related Compounds

(2S)-2-[(4-azidobenzoyl)amino]-6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
CID 166634060
1-[2-(4-Amino-3-chloro-benzoylamino)-3,3-dimethyl-butyryl]-pyrrolidine-2-carboxylic acid
CID 10156704
N-[1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]-4-(dimethylamino)benzamide;2,2,2-trifluoroacetic acid
CID 53464067
1-[2-[(4-Amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 18623707
2-[[4-[[(2S)-2-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]-methylamino]acetic acid
CID 88249844
2-[[4-[[(2S)-2-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]amino]acetic acid
CID 88250531
ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate
CID 170314732
ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate
CID 170314737
2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetic acid
CID 170314755
2-[3-[(4-Amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid
CID 170314759
2-[[[2-[3-[(4-Acetamido-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetic acid
CID 170314772
ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-prop-2-enoylamino]acetate
CID 170314791

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetic acid?
The IUPAC name of 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetic acid (CID 170314768) is 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetic acid.
What is the SMILES notation for 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetic acid?
The canonical SMILES for 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetic acid is C=C(F)C(=O)N(CC(=O)O)NC(=O)C(NC(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1ccccc1.
What is the InChIKey of 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetic acid?
The InChIKey is MUWRDPZXVJFBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O6/c1-14(28)25(39)33(13-19(34)35)32-23(37)20(15-8-6-5-7-9-15)30-24(38)21(26(2,3)4)31-22(36)16-10-11-18(29)17(27)12-16/h5-12,20-21H,1,13,29H2,2-4H3,(H,30,38)(H,31,36)(H,32,37)(H,34,35).
What are the key properties of 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetic acid?
2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetic acid has a molecular weight of 562.00 g/mol, XLogP of 2.35, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetic acid is sourced from PubChem (CID 170314768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).