benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate

C31H50N2O6 — CID 15708309

IUPACbenzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
SMILESCC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C31H50N2O6/c1-22(2)18-25(29(36)32-17-16-28(35)38-21-24-14-10-7-11-15-24)20-27(34)26(19-23-12-8-6-9-13-23)33-30(37)39-31(3,4)5/h7,10-11,14-15,22-23,25-27,34H,6,8-9,12-13,16-21H2,1-5H3,(H,32,36)(H,33,37)/t25-,26+,27+/m1/s1
InChIKeyRZTKVMSWIMMUMF-PVHODMMVSA-N
MW546.75 g/mol
LogP5.51
Rot. Bonds14

About benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate

benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate (PubChem CID 15708309) has the molecular formula C31H50N2O6 and a molecular weight of 546.75 g/mol. Its IUPAC name is benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
PubChem CID15708309
Molecular FormulaC31H50N2O6
Molecular Weight546.75 g/mol
Exact Mass546.37
IUPAC Namebenzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
SMILESCC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C31H50N2O6/c1-22(2)18-25(29(36)32-17-16-28(35)38-21-24-14-10-7-11-15-24)20-27(34)26(19-23-12-8-6-9-13-23)33-30(37)39-31(3,4)5/h7,10-11,14-15,22-23,25-27,34H,6,8-9,12-13,16-21H2,1-5H3,(H,32,36)(H,33,37)/t25-,26+,27+/m1/s1
InChIKeyRZTKVMSWIMMUMF-PVHODMMVSA-N
XLogP5.51
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate
CID 15708308
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
CID 15708312
tert-butyl N-[(2S,3S,5R)-5-benzyl-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15708261
tert-butyl N-[(2S)-1-[[2-[[(2S,3S,5S)-5-(aminomethyl)-1-cyclohexyl-3-hydroxy-7-methyloctan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70049172
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14212887
benzyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]carbamate
CID 57124471
tert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 174518560
tert-butyl N-[(2S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]carbamate
CID 70056098
tert-butyl N-(4-amino-1-cyclobutyl-4-oxo-3-phenylmethoxybutan-2-yl)carbamate
CID 152816410
tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate
CID 70370900
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoic acid
CID 57129165
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate?
The IUPAC name of benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate (CID 15708309) is benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate is CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)NCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate?
The InChIKey is RZTKVMSWIMMUMF-PVHODMMVSA-N. The full InChI is InChI=1S/C31H50N2O6/c1-22(2)18-25(29(36)32-17-16-28(35)38-21-24-14-10-7-11-15-24)20-27(34)26(19-23-12-8-6-9-13-23)33-30(37)39-31(3,4)5/h7,10-11,14-15,22-23,25-27,34H,6,8-9,12-13,16-21H2,1-5H3,(H,32,36)(H,33,37)/t25-,26+,27+/m1/s1.
What are the key properties of benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate?
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate has a molecular weight of 546.75 g/mol, XLogP of 5.51, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate is sourced from PubChem (CID 15708309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).