benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate

C27H31NO4 — CID 58416941

IUPACbenzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
SMILESC[C@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H31NO4/c1-20(17-21-11-5-2-6-12-21)25(29)26(30)24(18-22-13-7-3-8-14-22)28-27(31)32-19-23-15-9-4-10-16-23/h2-16,20,24-26,29-30H,17-19H2,1H3,(H,28,31)/t20-,24-,25+,26+/m1/s1
InChIKeySEBAZTZGGBFBFE-ZDULRJDPSA-N
MW433.55 g/mol
LogP4.12
Rot. Bonds10

About benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate

benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 58416941) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
PubChem CID58416941
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Namebenzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
SMILESC[C@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H31NO4/c1-20(17-21-11-5-2-6-12-21)25(29)26(30)24(18-22-13-7-3-8-14-22)28-27(31)32-19-23-15-9-4-10-16-23/h2-16,20,24-26,29-30H,17-19H2,1H3,(H,28,31)/t20-,24-,25+,26+/m1/s1
InChIKeySEBAZTZGGBFBFE-ZDULRJDPSA-N
XLogP4.12
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 10676108
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
(2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 101258215
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
benzyl N-[(1S,2R)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11077778
benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 139886115
benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate
CID 18417543
(2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 57125389
tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate
CID 70090197

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate (CID 58416941) is benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate is C[C@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is SEBAZTZGGBFBFE-ZDULRJDPSA-N. The full InChI is InChI=1S/C27H31NO4/c1-20(17-21-11-5-2-6-12-21)25(29)26(30)24(18-22-13-7-3-8-14-22)28-27(31)32-19-23-15-9-4-10-16-23/h2-16,20,24-26,29-30H,17-19H2,1H3,(H,28,31)/t20-,24-,25+,26+/m1/s1.
What are the key properties of benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate?
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 433.55 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 58416941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).