ethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate

C28H27N3O4 — CID 135000412

IUPACethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate
SMILESCCOC(=O)C(C#N)(NCc1ccccc1)[C@@H](CC(=O)NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27N3O4/c1-2-35-27(34)28(20-29,30-19-21-12-6-3-7-13-21)24(22-14-8-4-9-15-22)18-25(32)31-26(33)23-16-10-5-11-17-23/h3-17,24,30H,2,18-19H2,1H3,(H,31,32,33)/t24-,28?/m0/s1
InChIKeyDOXNIOMYNZSGFA-ZZDYIDRTSA-N
MW469.54 g/mol
LogP3.73
Rot. Bonds10

About ethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate

ethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate (PubChem CID 135000412) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate.

Molecular Properties

Compound Nameethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate
PubChem CID135000412
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Nameethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate
SMILESCCOC(=O)C(C#N)(NCc1ccccc1)[C@@H](CC(=O)NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27N3O4/c1-2-35-27(34)28(20-29,30-19-21-12-6-3-7-13-21)24(22-14-8-4-9-15-22)18-25(32)31-26(33)23-16-10-5-11-17-23/h3-17,24,30H,2,18-19H2,1H3,(H,31,32,33)/t24-,28?/m0/s1
InChIKeyDOXNIOMYNZSGFA-ZZDYIDRTSA-N
XLogP3.73
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,3-diphenylpropanoyl)benzamide
CID 101440172
methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate
CID 134918018
ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate
CID 2303395
1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
CID 102442872
ethyl (2R,3R)-3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate
CID 71615001
ethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate
CID 78134123
ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
CID 11139141
ethyl 2-(benzylamino)-3-methoxy-2-methylpropanoate
CID 62534926
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 56696656
diethyl 2-benzamido-2-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 135063988
ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 7037481
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 2817481

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate?
The IUPAC name of ethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate (CID 135000412) is ethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate.
What is the SMILES notation for ethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate?
The canonical SMILES for ethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate is CCOC(=O)C(C#N)(NCc1ccccc1)[C@@H](CC(=O)NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate?
The InChIKey is DOXNIOMYNZSGFA-ZZDYIDRTSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-2-35-27(34)28(20-29,30-19-21-12-6-3-7-13-21)24(22-14-8-4-9-15-22)18-25(32)31-26(33)23-16-10-5-11-17-23/h3-17,24,30H,2,18-19H2,1H3,(H,31,32,33)/t24-,28?/m0/s1.
What are the key properties of ethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate?
ethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate has a molecular weight of 469.54 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate is sourced from PubChem (CID 135000412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).