ethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate

C26H38F2INO4 — CID 14681394

IUPACethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate
SMILESCCOC(=O)[C@@H](CC(C)C)C(F)(F)[C@H](I)[C@@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H38F2INO4/c1-4-33-24(31)21(15-18(2)3)26(27,28)23(29)22(16-19-11-7-5-8-12-19)30-25(32)34-17-20-13-9-6-10-14-20/h6,9-10,13-14,18-19,21-23H,4-5,7-8,11-12,15-17H2,1-3H3,(H,30,32)/t21-,22-,23-/m1/s1
InChIKeyUKEIKAQKDZLEDJ-DNVJHFABSA-N
MW593.49 g/mol
LogP6.92
Rot. Bonds12

About ethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate

ethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 14681394) has the molecular formula C26H38F2INO4 and a molecular weight of 593.49 g/mol. Its IUPAC name is ethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nameethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate
PubChem CID14681394
Molecular FormulaC26H38F2INO4
Molecular Weight593.49 g/mol
Exact Mass593.18
IUPAC Nameethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate
SMILESCCOC(=O)[C@@H](CC(C)C)C(F)(F)[C@H](I)[C@@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H38F2INO4/c1-4-33-24(31)21(15-18(2)3)26(27,28)23(29)22(16-19-11-7-5-8-12-19)30-25(32)34-17-20-13-9-6-10-14-20/h6,9-10,13-14,18-19,21-23H,4-5,7-8,11-12,15-17H2,1-3H3,(H,30,32)/t21-,22-,23-/m1/s1
InChIKeyUKEIKAQKDZLEDJ-DNVJHFABSA-N
XLogP6.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.49
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Related Compounds

4-(((Benzyloxy)(hydroxy)methylidene)amino)cyclohexane-1-carboxylic acid
CID 285247
trans-methyl (1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate
CID 3247382
benzyl N-[(1S,2S)-1-[[(1S)-1-(cyclohexylmethyl)-2-[[(1S)-3,3-difluoro-1-formyl-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamate
CID 492543
trans-methyl (1R,2R)-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate
CID 5461356
benzyl N-[[(3S,4R)-4-(4-fluorophenyl)-6-oxooxan-3-yl]methyl]carbamate
CID 46846088
methyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 134835435
methyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 134835522
tert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 135029836
trans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 10779920
benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate
CID 11750240
Ethyl (1S,3R,4S)-4-{[(benzyloxy)carbonyl]amino}-3-[(tert-butoxycarbonyl)amino]cyclohexane-1-carboxylate
CID 57416166
ethyl (1R,3S)-3-benzyloxycarbonylaminocyclohexanecarboxylate
CID 68101877

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of ethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate (CID 14681394) is ethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for ethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for ethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate is CCOC(=O)[C@@H](CC(C)C)C(F)(F)[C@H](I)[C@@H](CC1CCCCC1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is UKEIKAQKDZLEDJ-DNVJHFABSA-N. The full InChI is InChI=1S/C26H38F2INO4/c1-4-33-24(31)21(15-18(2)3)26(27,28)23(29)22(16-19-11-7-5-8-12-19)30-25(32)34-17-20-13-9-6-10-14-20/h6,9-10,13-14,18-19,21-23H,4-5,7-8,11-12,15-17H2,1-3H3,(H,30,32)/t21-,22-,23-/m1/s1.
What are the key properties of ethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate?
ethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 593.49 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 14681394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).