tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate

C35H39N3O5 — CID 46192415

IUPACtert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(NC(=O)Cc2cccc(OCc3ccccc3)n2)cc1)C[C@H](O)c1ccccc1
InChIInChI=1S/C35H39N3O5/c1-35(2,3)43-34(41)38(24-31(39)28-13-8-5-9-14-28)22-21-26-17-19-29(20-18-26)36-32(40)23-30-15-10-16-33(37-30)42-25-27-11-6-4-7-12-27/h4-20,31,39H,21-25H2,1-3H3,(H,36,40)/t31-/m0/s1
InChIKeyZHBPRZJILVCKBE-HKBQPEDESA-N
MW581.71 g/mol
LogP6.36
Rot. Bonds12

About tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate

tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate (PubChem CID 46192415) has the molecular formula C35H39N3O5 and a molecular weight of 581.71 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate
PubChem CID46192415
Molecular FormulaC35H39N3O5
Molecular Weight581.71 g/mol
Exact Mass581.29
IUPAC Nametert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(NC(=O)Cc2cccc(OCc3ccccc3)n2)cc1)C[C@H](O)c1ccccc1
InChIInChI=1S/C35H39N3O5/c1-35(2,3)43-34(41)38(24-31(39)28-13-8-5-9-14-28)22-21-26-17-19-29(20-18-26)36-32(40)23-30-15-10-16-33(37-30)42-25-27-11-6-4-7-12-27/h4-20,31,39H,21-25H2,1-3H3,(H,36,40)/t31-/m0/s1
InChIKeyZHBPRZJILVCKBE-HKBQPEDESA-N
XLogP6.36
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate
CID 155703578
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(2H-tetrazol-5-yl)acetyl]amino]phenyl]ethyl]carbamate
CID 46192551
tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 46192553
N-[4-[2-[acetyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-(2-amino-1,3-thiazol-4-yl)acetamide
CID 175404239
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
2-[(2S)-2-[[4-[2-[(2-hydroxy-2-phenylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 175070937
tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate
CID 141402586
tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate
CID 139753750
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide
CID 125292950
tert-butyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]anilino]phenoxy]acetate
CID 24823792
N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide
CID 46193479
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 69056377

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate (CID 46192415) is tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccc(NC(=O)Cc2cccc(OCc3ccccc3)n2)cc1)C[C@H](O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate?
The InChIKey is ZHBPRZJILVCKBE-HKBQPEDESA-N. The full InChI is InChI=1S/C35H39N3O5/c1-35(2,3)43-34(41)38(24-31(39)28-13-8-5-9-14-28)22-21-26-17-19-29(20-18-26)36-32(40)23-30-15-10-16-33(37-30)42-25-27-11-6-4-7-12-27/h4-20,31,39H,21-25H2,1-3H3,(H,36,40)/t31-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate?
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate has a molecular weight of 581.71 g/mol, XLogP of 6.36, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 46192415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).