tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate

C28H35N3O3 — CID 11605032

IUPACtert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](N)Cc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C28H35N3O3/c1-28(2,3)34-27(33)31-25(18-20-9-5-4-6-10-20)26(32)19-23(29)17-21-12-14-22(15-13-21)24-11-7-8-16-30-24/h4-16,23,25-26,32H,17-19,29H2,1-3H3,(H,31,33)/t23-,25-,26-/m0/s1
InChIKeyUYLNVINVPQBMDU-RNXOBYDBSA-N
MW461.61 g/mol
LogP4.51
Rot. Bonds9

About tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate (PubChem CID 11605032) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate
PubChem CID11605032
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Nametert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](N)Cc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C28H35N3O3/c1-28(2,3)34-27(33)31-25(18-20-9-5-4-6-10-20)26(32)19-23(29)17-21-12-14-22(15-13-21)24-11-7-8-16-30-24/h4-16,23,25-26,32H,17-19,29H2,1-3H3,(H,31,33)/t23-,25-,26-/m0/s1
InChIKeyUYLNVINVPQBMDU-RNXOBYDBSA-N
XLogP4.51
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
CID 86726248
[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid
CID 68793095
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-pyridin-2-ylphenyl)methylamino]carbamate
CID 69022995
tert-butyl N-[1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67775660
[(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate
CID 67408147
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
CID 137398854
tert-butyl N-[[(2S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
CID 144517102
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
CID 10841739
tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 59167048
methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 76900954
benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate
CID 86726193

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate (CID 11605032) is tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](N)Cc1ccc(-c2ccccn2)cc1.
What is the InChIKey of tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate?
The InChIKey is UYLNVINVPQBMDU-RNXOBYDBSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-28(2,3)34-27(33)31-25(18-20-9-5-4-6-10-20)26(32)19-23(29)17-21-12-14-22(15-13-21)24-11-7-8-16-30-24/h4-16,23,25-26,32H,17-19,29H2,1-3H3,(H,31,33)/t23-,25-,26-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate has a molecular weight of 461.61 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate is sourced from PubChem (CID 11605032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).