tert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate

C27H38N2O5 — CID 51031967

IUPACtert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate
SMILESC[C@H]([C@H](O)c1ccccc1)N(C)C(=O)C[C@H](O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H38N2O5/c1-19(25(32)21-15-11-8-12-16-21)28(5)24(31)18-23(30)22(17-20-13-9-7-10-14-20)29(6)26(33)34-27(2,3)4/h7-16,19,22-23,25,30,32H,17-18H2,1-6H3/t19-,22-,23+,25+/m1/s1
InChIKeyWYCSSMALMBKYFS-BRXVMWLGSA-N
MW470.61 g/mol
LogP3.80
Rot. Bonds9

About tert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate

tert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate (PubChem CID 51031967) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate
PubChem CID51031967
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Nametert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate
SMILESC[C@H]([C@H](O)c1ccccc1)N(C)C(=O)C[C@H](O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H38N2O5/c1-19(25(32)21-15-11-8-12-16-21)28(5)24(31)18-23(30)22(17-20-13-9-7-10-14-20)29(6)26(33)34-27(2,3)4/h7-16,19,22-23,25,30,32H,17-18H2,1-6H3/t19-,22-,23+,25+/m1/s1
InChIKeyWYCSSMALMBKYFS-BRXVMWLGSA-N
XLogP3.80
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

(3S)-3-(dibenzylamino)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 11179393
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-phenylacetamide
CID 54856748
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11138684
(3R)-3-(4-fluorophenyl)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11370953
tert-butyl (2R)-2-[(1S)-1-hydroxy-3-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-oxopropyl]pyrrolidine-1-carboxylate
CID 51031819
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
(3R)-3-(3,5-dimethoxyphenyl)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11349310
tert-butyl (4R)-4-[(1S)-1-hydroxy-3-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 177409416
(E,2S,7R,8S)-2-benzyl-7-hydroxy-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[4-(2-methylpropoxy)phenyl]non-4-enoic acid
CID 142884181
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate
CID 59475149
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate (CID 51031967) is tert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate is C[C@H]([C@H](O)c1ccccc1)N(C)C(=O)C[C@H](O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate?
The InChIKey is WYCSSMALMBKYFS-BRXVMWLGSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-19(25(32)21-15-11-8-12-16-21)28(5)24(31)18-23(30)22(17-20-13-9-7-10-14-20)29(6)26(33)34-27(2,3)4/h7-16,19,22-23,25,30,32H,17-18H2,1-6H3/t19-,22-,23+,25+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate has a molecular weight of 470.61 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 51031967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).