benzyl 3-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]propanoate

C26H32F2N2O6 — CID 18391676

IUPACbenzyl 3-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(F)(F)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C26H32F2N2O6/c1-25(2,3)36-24(34)30-20(16-18-10-6-4-7-11-18)22(32)26(27,28)23(33)29-15-14-21(31)35-17-19-12-8-5-9-13-19/h4-13,20,22,32H,14-17H2,1-3H3,(H,29,33)(H,30,34)/t20-,22+/m0/s1
InChIKeyFCLYWBHPLNSXNH-RBBKRZOGSA-N
MW506.55 g/mol
LogP3.37
Rot. Bonds11

About benzyl 3-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]propanoate

benzyl 3-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]propanoate (PubChem CID 18391676) has the molecular formula C26H32F2N2O6 and a molecular weight of 506.55 g/mol. Its IUPAC name is benzyl 3-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]propanoate
PubChem CID18391676
Molecular FormulaC26H32F2N2O6
Molecular Weight506.55 g/mol
Exact Mass506.22
IUPAC Namebenzyl 3-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(F)(F)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C26H32F2N2O6/c1-25(2,3)36-24(34)30-20(16-18-10-6-4-7-11-18)22(32)26(27,28)23(33)29-15-14-21(31)35-17-19-12-8-5-9-13-19/h4-13,20,22,32H,14-17H2,1-3H3,(H,29,33)(H,30,34)/t20-,22+/m0/s1
InChIKeyFCLYWBHPLNSXNH-RBBKRZOGSA-N
XLogP3.37
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]propanoate?
The IUPAC name of benzyl 3-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]propanoate (CID 18391676) is benzyl 3-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(F)(F)C(=O)NCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]propanoate?
The InChIKey is FCLYWBHPLNSXNH-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H32F2N2O6/c1-25(2,3)36-24(34)30-20(16-18-10-6-4-7-11-18)22(32)26(27,28)23(33)29-15-14-21(31)35-17-19-12-8-5-9-13-19/h4-13,20,22,32H,14-17H2,1-3H3,(H,29,33)(H,30,34)/t20-,22+/m0/s1.
What are the key properties of benzyl 3-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]propanoate?
benzyl 3-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]propanoate has a molecular weight of 506.55 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]propanoate is sourced from PubChem (CID 18391676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).