tert-butyl N-[(2S,3R)-4-[[5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpentyl]amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate

C35H58N2O5Si — CID 59997306

IUPACtert-butyl N-[(2S,3R)-4-[[5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpentyl]amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
SMILESCC(C)(CCCO[Si](C)(C)C(C)(C)C)CNC[C@@H](O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H58N2O5Si/c1-33(2,3)42-32(39)37-30(23-27-17-19-29(20-18-27)40-25-28-15-12-11-13-16-28)31(38)24-36-26-35(7,8)21-14-22-41-43(9,10)34(4,5)6/h11-13,15-20,30-31,36,38H,14,21-26H2,1-10H3,(H,37,39)/t30-,31+/m0/s1
InChIKeyPIOGSJYXDMPPCA-IOWSJCHKSA-N
MW614.94 g/mol
LogP7.48
Rot. Bonds16

About tert-butyl N-[(2S,3R)-4-[[5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpentyl]amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate

tert-butyl N-[(2S,3R)-4-[[5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpentyl]amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate (PubChem CID 59997306) has the molecular formula C35H58N2O5Si and a molecular weight of 614.94 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-[[5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpentyl]amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-4-[[5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpentyl]amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
PubChem CID59997306
Molecular FormulaC35H58N2O5Si
Molecular Weight614.94 g/mol
Exact Mass614.41
IUPAC Nametert-butyl N-[(2S,3R)-4-[[5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpentyl]amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
SMILESCC(C)(CCCO[Si](C)(C)C(C)(C)C)CNC[C@@H](O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H58N2O5Si/c1-33(2,3)42-32(39)37-30(23-27-17-19-29(20-18-27)40-25-28-15-12-11-13-16-28)31(38)24-36-26-35(7,8)21-14-22-41-43(9,10)34(4,5)6/h11-13,15-20,30-31,36,38H,14,21-26H2,1-10H3,(H,37,39)/t30-,31+/m0/s1
InChIKeyPIOGSJYXDMPPCA-IOWSJCHKSA-N
XLogP7.48
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.94
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(4-methoxybutoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57150859
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(2-methoxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57026878
3-[4-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]propanoic acid
CID 5327442
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
tert-butyl N-[(2S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-[4-(2-pyridin-3-yloxyethoxy)phenyl]butan-2-yl]carbamate
CID 57213628
2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid
CID 19037389
methyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 142012199
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 91585309
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
CID 22876413

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-[[5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpentyl]amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-4-[[5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpentyl]amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate (CID 59997306) is tert-butyl N-[(2S,3R)-4-[[5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpentyl]amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-4-[[5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpentyl]amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-4-[[5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpentyl]amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate is CC(C)(CCCO[Si](C)(C)C(C)(C)C)CNC[C@@H](O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-4-[[5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpentyl]amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?
The InChIKey is PIOGSJYXDMPPCA-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H58N2O5Si/c1-33(2,3)42-32(39)37-30(23-27-17-19-29(20-18-27)40-25-28-15-12-11-13-16-28)31(38)24-36-26-35(7,8)21-14-22-41-43(9,10)34(4,5)6/h11-13,15-20,30-31,36,38H,14,21-26H2,1-10H3,(H,37,39)/t30-,31+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-4-[[5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpentyl]amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-4-[[5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpentyl]amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate has a molecular weight of 614.94 g/mol, XLogP of 7.48, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-4-[[5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpentyl]amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 59997306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).