ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]amino]-3-phenylpropanoate

C32H35N3O4 — CID 10839830

IUPACethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C32H35N3O4/c1-4-39-30(37)27(21-24-13-9-6-10-14-24)34-31(38)32(2,3)28(20-17-23-11-7-5-8-12-23)35-29(36)26-18-15-25(22-33)16-19-26/h5-16,18-19,27-28H,4,17,20-21H2,1-3H3,(H,34,38)(H,35,36)/t27-,28?/m0/s1
InChIKeyZFIWICASXLPGPI-MBMZGMDYSA-N
MW525.65 g/mol
LogP4.61
Rot. Bonds12

About ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 10839830) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]amino]-3-phenylpropanoate
PubChem CID10839830
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Nameethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C32H35N3O4/c1-4-39-30(37)27(21-24-13-9-6-10-14-24)34-31(38)32(2,3)28(20-17-23-11-7-5-8-12-23)35-29(36)26-18-15-25(22-33)16-19-26/h5-16,18-19,27-28H,4,17,20-21H2,1-3H3,(H,34,38)(H,35,36)/t27-,28?/m0/s1
InChIKeyZFIWICASXLPGPI-MBMZGMDYSA-N
XLogP4.61
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]amino]-3-phenylpropanoate (CID 10839830) is ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]amino]-3-phenylpropanoate?
The InChIKey is ZFIWICASXLPGPI-MBMZGMDYSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-4-39-30(37)27(21-24-13-9-6-10-14-24)34-31(38)32(2,3)28(20-17-23-11-7-5-8-12-23)35-29(36)26-18-15-25(22-33)16-19-26/h5-16,18-19,27-28H,4,17,20-21H2,1-3H3,(H,34,38)(H,35,36)/t27-,28?/m0/s1.
What are the key properties of ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 525.65 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10839830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).