tert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate

C30H39N3O4 — CID 142847121

IUPACtert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)C(=O)c1cnc([C@H](Cc2ccccc2)C[C@H](O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C30H39N3O4/c1-20(2)27(35)25-19-31-28(32-25)23(16-21-12-8-6-9-13-21)18-26(34)24(17-22-14-10-7-11-15-22)33-29(36)37-30(3,4)5/h6-15,19-20,23-24,26,34H,16-18H2,1-5H3,(H,31,32)(H,33,36)/t23-,24?,26+/m1/s1
InChIKeyVPTBEKCSKNATMF-ONEXVHNNSA-N
MW505.66 g/mol
LogP5.46
Rot. Bonds11

About tert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate

tert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 142847121) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID142847121
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Nametert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)C(=O)c1cnc([C@H](Cc2ccccc2)C[C@H](O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C30H39N3O4/c1-20(2)27(35)25-19-31-28(32-25)23(16-21-12-8-6-9-13-21)18-26(34)24(17-22-14-10-7-11-15-22)33-29(36)37-30(3,4)5/h6-15,19-20,23-24,26,34H,16-18H2,1-5H3,(H,31,32)(H,33,36)/t23-,24?,26+/m1/s1
InChIKeyVPTBEKCSKNATMF-ONEXVHNNSA-N
XLogP5.46
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

prop-1-en-2-yl N-[(3S)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 89220386
tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate
CID 11758159
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 54211451
(2S,4R,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(E)-2-phenylethenyl]hexanoic acid
CID 10093914
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 21221103
benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 6400268
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate (CID 142847121) is tert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate is CC(C)C(=O)c1cnc([C@H](Cc2ccccc2)C[C@H](O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)[nH]1.
What is the InChIKey of tert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is VPTBEKCSKNATMF-ONEXVHNNSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-20(2)27(35)25-19-31-28(32-25)23(16-21-12-8-6-9-13-21)18-26(34)24(17-22-14-10-7-11-15-22)33-29(36)37-30(3,4)5/h6-15,19-20,23-24,26,34H,16-18H2,1-5H3,(H,31,32)(H,33,36)/t23-,24?,26+/m1/s1.
What are the key properties of tert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate?
tert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 505.66 g/mol, XLogP of 5.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 142847121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).