ethyl (2S)-6-amino-4,4-difluoro-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]hexanoate

C25H31F2N3O5 — CID 67512649

IUPACethyl (2S)-6-amino-4,4-difluoro-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]hexanoate
SMILESCCOC(=O)[C@H](CC(F)(F)CCN)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC
InChIInChI=1S/C25H31F2N3O5/c1-3-35-23(32)21(16-25(26,27)13-14-28)29-22(31)20(30-24(33)34-2)15-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,20-21H,3,13-16,28H2,1-2H3,(H,29,31)(H,30,33)/t20-,21-/m0/s1
InChIKeySOYBNDZCCGOMMQ-SFTDATJTSA-N
MW491.54 g/mol
LogP3.04
Rot. Bonds12

About ethyl (2S)-6-amino-4,4-difluoro-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]hexanoate

ethyl (2S)-6-amino-4,4-difluoro-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]hexanoate (PubChem CID 67512649) has the molecular formula C25H31F2N3O5 and a molecular weight of 491.54 g/mol. Its IUPAC name is ethyl (2S)-6-amino-4,4-difluoro-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-amino-4,4-difluoro-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]hexanoate
PubChem CID67512649
Molecular FormulaC25H31F2N3O5
Molecular Weight491.54 g/mol
Exact Mass491.22
IUPAC Nameethyl (2S)-6-amino-4,4-difluoro-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]hexanoate
SMILESCCOC(=O)[C@H](CC(F)(F)CCN)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC
InChIInChI=1S/C25H31F2N3O5/c1-3-35-23(32)21(16-25(26,27)13-14-28)29-22(31)20(30-24(33)34-2)15-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,20-21H,3,13-16,28H2,1-2H3,(H,29,31)(H,30,33)/t20-,21-/m0/s1
InChIKeySOYBNDZCCGOMMQ-SFTDATJTSA-N
XLogP3.04
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-6-amino-4,4-difluoro-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-amino-4,4-difluoro-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]hexanoate?
The IUPAC name of ethyl (2S)-6-amino-4,4-difluoro-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]hexanoate (CID 67512649) is ethyl (2S)-6-amino-4,4-difluoro-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]hexanoate.
What is the SMILES notation for ethyl (2S)-6-amino-4,4-difluoro-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]hexanoate?
The canonical SMILES for ethyl (2S)-6-amino-4,4-difluoro-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]hexanoate is CCOC(=O)[C@H](CC(F)(F)CCN)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC.
What is the InChIKey of ethyl (2S)-6-amino-4,4-difluoro-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]hexanoate?
The InChIKey is SOYBNDZCCGOMMQ-SFTDATJTSA-N. The full InChI is InChI=1S/C25H31F2N3O5/c1-3-35-23(32)21(16-25(26,27)13-14-28)29-22(31)20(30-24(33)34-2)15-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,20-21H,3,13-16,28H2,1-2H3,(H,29,31)(H,30,33)/t20-,21-/m0/s1.
What are the key properties of ethyl (2S)-6-amino-4,4-difluoro-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]hexanoate?
ethyl (2S)-6-amino-4,4-difluoro-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]hexanoate has a molecular weight of 491.54 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-amino-4,4-difluoro-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]hexanoate is sourced from PubChem (CID 67512649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).