[(2S,4S,5S)-5-amino-4-hydroxy-6,7-diphenyl-1-(4-pyridin-2-ylphenyl)heptan-2-yl]carbamic acid

C31H33N3O3 — CID 67406953

IUPAC[(2S,4S,5S)-5-amino-4-hydroxy-6,7-diphenyl-1-(4-pyridin-2-ylphenyl)heptan-2-yl]carbamic acid
SMILESN[C@@H](C(Cc1ccccc1)c1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)O
InChIInChI=1S/C31H33N3O3/c32-30(27(24-11-5-2-6-12-24)20-22-9-3-1-4-10-22)29(35)21-26(34-31(36)37)19-23-14-16-25(17-15-23)28-13-7-8-18-33-28/h1-18,26-27,29-30,34-35H,19-21,32H2,(H,36,37)/t26-,27?,29-,30-/m0/s1
InChIKeyGPKJAYOKIWAKAZ-UBFHIDKESA-N
MW495.62 g/mol
LogP5.03
Rot. Bonds11

About [(2S,4S,5S)-5-amino-4-hydroxy-6,7-diphenyl-1-(4-pyridin-2-ylphenyl)heptan-2-yl]carbamic acid

[(2S,4S,5S)-5-amino-4-hydroxy-6,7-diphenyl-1-(4-pyridin-2-ylphenyl)heptan-2-yl]carbamic acid (PubChem CID 67406953) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is [(2S,4S,5S)-5-amino-4-hydroxy-6,7-diphenyl-1-(4-pyridin-2-ylphenyl)heptan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,4S,5S)-5-amino-4-hydroxy-6,7-diphenyl-1-(4-pyridin-2-ylphenyl)heptan-2-yl]carbamic acid
PubChem CID67406953
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name[(2S,4S,5S)-5-amino-4-hydroxy-6,7-diphenyl-1-(4-pyridin-2-ylphenyl)heptan-2-yl]carbamic acid
SMILESN[C@@H](C(Cc1ccccc1)c1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)O
InChIInChI=1S/C31H33N3O3/c32-30(27(24-11-5-2-6-12-24)20-22-9-3-1-4-10-22)29(35)21-26(34-31(36)37)19-23-14-16-25(17-15-23)28-13-7-8-18-33-28/h1-18,26-27,29-30,34-35H,19-21,32H2,(H,36,37)/t26-,27?,29-,30-/m0/s1
InChIKeyGPKJAYOKIWAKAZ-UBFHIDKESA-N
XLogP5.03
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [(2S,4S,5S)-5-amino-4-hydroxy-6,7-diphenyl-1-(4-pyridin-2-ylphenyl)heptan-2-yl]carbamic acid with MolForge

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Related Compounds

[(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
[(2S,4S,5S)-5-amino-4-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid
CID 66832312
1-(4-pyridin-2-ylphenyl)hexan-2-ylcarbamic acid
CID 68975555
[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 67406655
[1-[[(2S,4S,5S)-5-amino-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-4-oxobutan-2-yl]carbamic acid
CID 87640113
[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 67406667
ethyl 3-phenyl-4-(4-pyridin-2-ylphenyl)butanoate
CID 174421102
[2-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid
CID 87388145
[2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid
CID 87388146
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate
CID 11605032
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
(4-amino-3-hydroxy-5,6-diphenylhexyl)carbamic acid
CID 68975919

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-5-amino-4-hydroxy-6,7-diphenyl-1-(4-pyridin-2-ylphenyl)heptan-2-yl]carbamic acid?
The IUPAC name of [(2S,4S,5S)-5-amino-4-hydroxy-6,7-diphenyl-1-(4-pyridin-2-ylphenyl)heptan-2-yl]carbamic acid (CID 67406953) is [(2S,4S,5S)-5-amino-4-hydroxy-6,7-diphenyl-1-(4-pyridin-2-ylphenyl)heptan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,4S,5S)-5-amino-4-hydroxy-6,7-diphenyl-1-(4-pyridin-2-ylphenyl)heptan-2-yl]carbamic acid?
The canonical SMILES for [(2S,4S,5S)-5-amino-4-hydroxy-6,7-diphenyl-1-(4-pyridin-2-ylphenyl)heptan-2-yl]carbamic acid is N[C@@H](C(Cc1ccccc1)c1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)O.
What is the InChIKey of [(2S,4S,5S)-5-amino-4-hydroxy-6,7-diphenyl-1-(4-pyridin-2-ylphenyl)heptan-2-yl]carbamic acid?
The InChIKey is GPKJAYOKIWAKAZ-UBFHIDKESA-N. The full InChI is InChI=1S/C31H33N3O3/c32-30(27(24-11-5-2-6-12-24)20-22-9-3-1-4-10-22)29(35)21-26(34-31(36)37)19-23-14-16-25(17-15-23)28-13-7-8-18-33-28/h1-18,26-27,29-30,34-35H,19-21,32H2,(H,36,37)/t26-,27?,29-,30-/m0/s1.
What are the key properties of [(2S,4S,5S)-5-amino-4-hydroxy-6,7-diphenyl-1-(4-pyridin-2-ylphenyl)heptan-2-yl]carbamic acid?
[(2S,4S,5S)-5-amino-4-hydroxy-6,7-diphenyl-1-(4-pyridin-2-ylphenyl)heptan-2-yl]carbamic acid has a molecular weight of 495.62 g/mol, XLogP of 5.03, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-5-amino-4-hydroxy-6,7-diphenyl-1-(4-pyridin-2-ylphenyl)heptan-2-yl]carbamic acid is sourced from PubChem (CID 67406953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).