methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate

C31H45NO3 — CID 10790865

IUPACmethyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate
SMILESCOC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H45NO3/c1-24(2)19-28(31(34)35-3)21-30(33)29(20-25-13-7-4-8-14-25)32(22-26-15-9-5-10-16-26)23-27-17-11-6-12-18-27/h5-6,9-12,15-18,24-25,28-30,33H,4,7-8,13-14,19-23H2,1-3H3/t28-,29+,30+/m1/s1
InChIKeyFBQQTIATGAAQAC-NGDRWEMDSA-N
MW479.71 g/mol
LogP6.61
Rot. Bonds13

About methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate

methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate (PubChem CID 10790865) has the molecular formula C31H45NO3 and a molecular weight of 479.71 g/mol. Its IUPAC name is methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate.

Molecular Properties

Compound Namemethyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate
PubChem CID10790865
Molecular FormulaC31H45NO3
Molecular Weight479.71 g/mol
Exact Mass479.34
IUPAC Namemethyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate
SMILESCOC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H45NO3/c1-24(2)19-28(31(34)35-3)21-30(33)29(20-25-13-7-4-8-14-25)32(22-26-15-9-5-10-16-26)23-27-17-11-6-12-18-27/h5-6,9-12,15-18,24-25,28-30,33H,4,7-8,13-14,19-23H2,1-3H3/t28-,29+,30+/m1/s1
InChIKeyFBQQTIATGAAQAC-NGDRWEMDSA-N
XLogP6.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate
CID 10790107
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
(2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one
CID 10894772
2-[benzyl(propan-2-yl)amino]-N-(cyclohexylmethyl)acetamide
CID 55437170
methyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate
CID 10984646
2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid
CID 70426452
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 70044699
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
CID 15708309
N'-benzyl-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-[(1-hydroxycyclohexyl)methyl]butanediamide
CID 54265405
tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate
CID 11812406
benzyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]carbamate
CID 57124471
benzyl 2-[cyclopentylmethyl(methyl)amino]-4-methylpentanoate
CID 59978108

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate?
The IUPAC name of methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate (CID 10790865) is methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate.
What is the SMILES notation for methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate?
The canonical SMILES for methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate is COC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate?
The InChIKey is FBQQTIATGAAQAC-NGDRWEMDSA-N. The full InChI is InChI=1S/C31H45NO3/c1-24(2)19-28(31(34)35-3)21-30(33)29(20-25-13-7-4-8-14-25)32(22-26-15-9-5-10-16-26)23-27-17-11-6-12-18-27/h5-6,9-12,15-18,24-25,28-30,33H,4,7-8,13-14,19-23H2,1-3H3/t28-,29+,30+/m1/s1.
What are the key properties of methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate?
methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate has a molecular weight of 479.71 g/mol, XLogP of 6.61, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate is sourced from PubChem (CID 10790865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).