ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate

C36H41ClN6O7 — CID 170570747

IUPACethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate
SMILESCCOC(=O)CN(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1ccccc1)C(=O)/C=C/C(=O)NCc1ccccc1
InChIInChI=1S/C36H41ClN6O7/c1-5-50-30(46)22-43(29(45)19-18-28(44)39-21-23-12-8-6-9-13-23)42-34(48)31(24-14-10-7-11-15-24)40-35(49)32(36(2,3)4)41-33(47)25-16-17-27(38)26(37)20-25/h6-20,31-32H,5,21-22,38H2,1-4H3,(H,39,44)(H,40,49)(H,41,47)(H,42,48)/b19-18+/t31-,32+/m0/s1
InChIKeyLRYUKGFHJRTJKH-ARYHZBOQSA-N
MW705.21 g/mol
LogP3.22
Rot. Bonds13

About ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate

ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate (PubChem CID 170570747) has the molecular formula C36H41ClN6O7 and a molecular weight of 705.21 g/mol. Its IUPAC name is ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate
PubChem CID170570747
Molecular FormulaC36H41ClN6O7
Molecular Weight705.21 g/mol
Exact Mass704.27
IUPAC Nameethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate
SMILESCCOC(=O)CN(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1ccccc1)C(=O)/C=C/C(=O)NCc1ccccc1
InChIInChI=1S/C36H41ClN6O7/c1-5-50-30(46)22-43(29(45)19-18-28(44)39-21-23-12-8-6-9-13-23)42-34(48)31(24-14-10-7-11-15-24)40-35(49)32(36(2,3)4)41-33(47)25-16-17-27(38)26(37)20-25/h6-20,31-32H,5,21-22,38H2,1-4H3,(H,39,44)(H,40,49)(H,41,47)(H,42,48)/b19-18+/t31-,32+/m0/s1
InChIKeyLRYUKGFHJRTJKH-ARYHZBOQSA-N
XLogP3.22
TPSA189.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.21
LogP ≤ 53.22
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-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate with MolForge

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Related Compounds

2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-methoxy-4-oxobut-2-enoyl]amino]acetic acid
CID 170314712
ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate
CID 170314958
2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-chloroacetyl)amino]acetic acid
CID 170315028
ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate
CID 170382208
4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[2-prop-2-enoyl-2-(3,3,3-trifluoro-2-hydroxypropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide
CID 170570555
tert-butyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetate
CID 170570717
ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate
CID 170314771
4-amino-3-chlorobenzamide;2-[[(E)-but-2-enoyl]-[[2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]amino]amino]acetic acid
CID 170570506
ethyl 2-[2-[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-cyclopropylacetyl]hydrazinyl]acetate
CID 170570549
methyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
CID 170314990
4-amino-3-chloro-N-(3,3-dimethylbutan-2-yl)benzamide
CID 113457632
4-amino-3-chloro-N-(2-ethoxy-2-methylpropyl)benzamide
CID 114940306

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate (CID 170570747) is ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate is CCOC(=O)CN(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1ccccc1)C(=O)/C=C/C(=O)NCc1ccccc1.
What is the InChIKey of ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate?
The InChIKey is LRYUKGFHJRTJKH-ARYHZBOQSA-N. The full InChI is InChI=1S/C36H41ClN6O7/c1-5-50-30(46)22-43(29(45)19-18-28(44)39-21-23-12-8-6-9-13-23)42-34(48)31(24-14-10-7-11-15-24)40-35(49)32(36(2,3)4)41-33(47)25-16-17-27(38)26(37)20-25/h6-20,31-32H,5,21-22,38H2,1-4H3,(H,39,44)(H,40,49)(H,41,47)(H,42,48)/b19-18+/t31-,32+/m0/s1.
What are the key properties of ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate?
ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate has a molecular weight of 705.21 g/mol, XLogP of 3.22, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate is sourced from PubChem (CID 170570747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).