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

C31H33N3O3 — CID 86726194

IUPACbenzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
SMILESN[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(-c2ccncc2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H33N3O3/c32-28(19-23-7-3-1-4-8-23)21-30(35)29(34-31(36)37-22-25-9-5-2-6-10-25)20-24-11-13-26(14-12-24)27-15-17-33-18-16-27/h1-18,28-30,35H,19-22,32H2,(H,34,36)/t28-,29-,30-/m0/s1
InChIKeyVAWHOXGDUBQDLT-DTXPUJKBSA-N
MW495.62 g/mol
LogP4.91
Rot. Bonds11

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

benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate (PubChem CID 86726194) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
PubChem CID86726194
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Namebenzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
SMILESN[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(-c2ccncc2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H33N3O3/c32-28(19-23-7-3-1-4-8-23)21-30(35)29(34-31(36)37-22-25-9-5-2-6-10-25)20-24-11-13-26(14-12-24)27-15-17-33-18-16-27/h1-18,28-30,35H,19-22,32H2,(H,34,36)/t28-,29-,30-/m0/s1
InChIKeyVAWHOXGDUBQDLT-DTXPUJKBSA-N
XLogP4.91
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamic acid
CID 68792564
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
CID 86726248
benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate
CID 86726193
(2-methyl-1,3-thiazol-4-yl)methyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 57071898
ethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate
CID 58075931
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate
CID 11605032
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate (CID 86726194) is benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate is N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(-c2ccncc2)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate?
The InChIKey is VAWHOXGDUBQDLT-DTXPUJKBSA-N. The full InChI is InChI=1S/C31H33N3O3/c32-28(19-23-7-3-1-4-8-23)21-30(35)29(34-31(36)37-22-25-9-5-2-6-10-25)20-24-11-13-26(14-12-24)27-15-17-33-18-16-27/h1-18,28-30,35H,19-22,32H2,(H,34,36)/t28-,29-,30-/m0/s1.
What are the key properties of benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate?
benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate has a molecular weight of 495.62 g/mol, XLogP of 4.91, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate is sourced from PubChem (CID 86726194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).