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

C28H35N3O3 — CID 86726248

IUPACtert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](N)Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C28H35N3O3/c1-28(2,3)34-27(33)31-25(18-20-7-5-4-6-8-20)26(32)19-24(29)17-21-9-11-22(12-10-21)23-13-15-30-16-14-23/h4-16,24-26,32H,17-19,29H2,1-3H3,(H,31,33)/t24-,25-,26-/m0/s1
InChIKeyFZXPKCJVXFZUTD-GSDHBNRESA-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-4-ylphenyl)hexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate (PubChem CID 86726248) 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-4-ylphenyl)hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
PubChem CID86726248
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-4-ylphenyl)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](N)Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C28H35N3O3/c1-28(2,3)34-27(33)31-25(18-20-7-5-4-6-8-20)26(32)19-24(29)17-21-9-11-22(12-10-21)23-13-15-30-16-14-23/h4-16,24-26,32H,17-19,29H2,1-3H3,(H,31,33)/t24-,25-,26-/m0/s1
InChIKeyFZXPKCJVXFZUTD-GSDHBNRESA-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

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

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Related Compounds

tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate
CID 11605032
benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
CID 86726194
[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamic acid
CID 68792564
3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 5162034
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate
CID 22940485
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate
CID 10590385
[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamic acid
CID 68792641

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate (CID 86726248) is tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-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-4-ylphenyl)hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](N)Cc1ccc(-c2ccncc2)cc1.
What is the InChIKey of tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate?
The InChIKey is FZXPKCJVXFZUTD-GSDHBNRESA-N. The full InChI is InChI=1S/C28H35N3O3/c1-28(2,3)34-27(33)31-25(18-20-7-5-4-6-8-20)26(32)19-24(29)17-21-9-11-22(12-10-21)23-13-15-30-16-14-23/h4-16,24-26,32H,17-19,29H2,1-3H3,(H,31,33)/t24-,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-4-ylphenyl)hexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-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-4-ylphenyl)hexan-2-yl]carbamate is sourced from PubChem (CID 86726248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).