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

C37H40ClF3N6O7 — CID 170314732

IUPACethyl 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
SMILESCCOC(=O)CN(NC(=O)C(NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1cccc(C(F)(F)F)c1)C(=O)/C=C/C(=O)NCc1ccccc1
InChIInChI=1S/C37H40ClF3N6O7/c1-5-54-30(50)21-47(29(49)17-16-28(48)43-20-22-10-7-6-8-11-22)46-34(52)31(23-12-9-13-25(18-23)37(39,40)41)44-35(53)32(36(2,3)4)45-33(51)24-14-15-27(42)26(38)19-24/h6-19,31-32H,5,20-21,42H2,1-4H3,(H,43,48)(H,44,53)(H,45,51)(H,46,52)/b17-16+/t31?,32-/m1/s1
InChIKeyKFBLFLDAEZKWLJ-RIWNRVDLSA-N
MW773.21 g/mol
LogP4.24
Rot. Bonds13

About 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

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 (PubChem CID 170314732) has the molecular formula C37H40ClF3N6O7 and a molecular weight of 773.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID170314732
Molecular FormulaC37H40ClF3N6O7
Molecular Weight773.21 g/mol
Exact Mass772.26
IUPAC Nameethyl 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
SMILESCCOC(=O)CN(NC(=O)C(NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1cccc(C(F)(F)F)c1)C(=O)/C=C/C(=O)NCc1ccccc1
InChIInChI=1S/C37H40ClF3N6O7/c1-5-54-30(50)21-47(29(49)17-16-28(48)43-20-22-10-7-6-8-11-22)46-34(52)31(23-12-9-13-25(18-23)37(39,40)41)44-35(53)32(36(2,3)4)45-33(51)24-14-15-27(42)26(38)19-24/h6-19,31-32H,5,20-21,42H2,1-4H3,(H,43,48)(H,44,53)(H,45,51)(H,46,52)/b17-16+/t31?,32-/m1/s1
InChIKeyKFBLFLDAEZKWLJ-RIWNRVDLSA-N
XLogP4.24
TPSA189.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.21
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CN(NC(=O)C(NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1cccc(C(F)(F)F)c1)C(=O)/C=C/C(=O)NCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is KFBLFLDAEZKWLJ-RIWNRVDLSA-N. The full InChI is InChI=1S/C37H40ClF3N6O7/c1-5-54-30(50)21-47(29(49)17-16-28(48)43-20-22-10-7-6-8-11-22)46-34(52)31(23-12-9-13-25(18-23)37(39,40)41)44-35(53)32(36(2,3)4)45-33(51)24-14-15-27(42)26(38)19-24/h6-19,31-32H,5,20-21,42H2,1-4H3,(H,43,48)(H,44,53)(H,45,51)(H,46,52)/b17-16+/t31?,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 773.21 g/mol, XLogP of 4.24, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170314732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).