benzyl 1-[[(2S,3R)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylate

C33H38N2O8S — CID 57040106

IUPACbenzyl 1-[[(2S,3R)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylate
SMILESCS(=O)(=O)c1ccc(C[C@@H](NC(=O)OCc2ccccc2)[C@H](O)C(=O)NC2(C(=O)OCc3ccccc3)CCCCC2)cc1
InChIInChI=1S/C33H38N2O8S/c1-44(40,41)27-17-15-24(16-18-27)21-28(34-32(39)43-23-26-13-7-3-8-14-26)29(36)30(37)35-33(19-9-4-10-20-33)31(38)42-22-25-11-5-2-6-12-25/h2-3,5-8,11-18,28-29,36H,4,9-10,19-23H2,1H3,(H,34,39)(H,35,37)/t28-,29+/m1/s1
InChIKeyYTDJTYHZHQHLDK-WDYNHAJCSA-N
MW622.74 g/mol
LogP3.85
Rot. Bonds12

About benzyl 1-[[(2S,3R)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylate

benzyl 1-[[(2S,3R)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylate (PubChem CID 57040106) has the molecular formula C33H38N2O8S and a molecular weight of 622.74 g/mol. Its IUPAC name is benzyl 1-[[(2S,3R)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[[(2S,3R)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylate
PubChem CID57040106
Molecular FormulaC33H38N2O8S
Molecular Weight622.74 g/mol
Exact Mass622.23
IUPAC Namebenzyl 1-[[(2S,3R)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylate
SMILESCS(=O)(=O)c1ccc(C[C@@H](NC(=O)OCc2ccccc2)[C@H](O)C(=O)NC2(C(=O)OCc3ccccc3)CCCCC2)cc1
InChIInChI=1S/C33H38N2O8S/c1-44(40,41)27-17-15-24(16-18-27)21-28(34-32(39)43-23-26-13-7-3-8-14-26)29(36)30(37)35-33(19-9-4-10-20-33)31(38)42-22-25-11-5-2-6-12-25/h2-3,5-8,11-18,28-29,36H,4,9-10,19-23H2,1H3,(H,34,39)(H,35,37)/t28-,29+/m1/s1
InChIKeyYTDJTYHZHQHLDK-WDYNHAJCSA-N
XLogP3.85
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.74
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl 1-[[(2S,3R)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(2R,3S)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22845821
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate
CID 10690938
(2S,3R)-3-amino-2-hydroxy-N-[1-(hydroxymethyl)cyclohexyl]-4-(4-methylsulfonylphenyl)butanamide;hydrochloride
CID 67862800
(2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid
CID 24740123
(2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 57125389
benzyl N-[1-[(3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]carbamate
CID 74341663
2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 23252917
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 67550665
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[(2S,3R)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 1-[[(2S,3R)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylate (CID 57040106) is benzyl 1-[[(2S,3R)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 1-[[(2S,3R)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 1-[[(2S,3R)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylate is CS(=O)(=O)c1ccc(C[C@@H](NC(=O)OCc2ccccc2)[C@H](O)C(=O)NC2(C(=O)OCc3ccccc3)CCCCC2)cc1.
What is the InChIKey of benzyl 1-[[(2S,3R)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is YTDJTYHZHQHLDK-WDYNHAJCSA-N. The full InChI is InChI=1S/C33H38N2O8S/c1-44(40,41)27-17-15-24(16-18-27)21-28(34-32(39)43-23-26-13-7-3-8-14-26)29(36)30(37)35-33(19-9-4-10-20-33)31(38)42-22-25-11-5-2-6-12-25/h2-3,5-8,11-18,28-29,36H,4,9-10,19-23H2,1H3,(H,34,39)(H,35,37)/t28-,29+/m1/s1.
What are the key properties of benzyl 1-[[(2S,3R)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylate?
benzyl 1-[[(2S,3R)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 622.74 g/mol, XLogP of 3.85, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[[(2S,3R)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 57040106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).