[(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate

C26H36N2O3S — CID 70075957

IUPAC[(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@@H]1SCC[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C26H36N2O3S/c1-18(2)25-24(13-14-32-25)31-26(30)28-21(15-19-9-5-3-6-10-19)17-23(29)22(27)16-20-11-7-4-8-12-20/h3-12,18,21-25,29H,13-17,27H2,1-2H3,(H,28,30)/t21-,22-,23-,24-,25-/m0/s1
InChIKeyRHCZLILMQHWBBE-KEOOTSPTSA-N
MW456.65 g/mol
LogP4.18
Rot. Bonds10

About [(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate

[(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 70075957) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is [(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name[(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
PubChem CID70075957
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC Name[(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@@H]1SCC[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C26H36N2O3S/c1-18(2)25-24(13-14-32-25)31-26(30)28-21(15-19-9-5-3-6-10-19)17-23(29)22(27)16-20-11-7-4-8-12-20/h3-12,18,21-25,29H,13-17,27H2,1-2H3,(H,28,30)/t21-,22-,23-,24-,25-/m0/s1
InChIKeyRHCZLILMQHWBBE-KEOOTSPTSA-N
XLogP4.18
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.65
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,7aS)-3-(tert-butylcarbamoyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10415388
tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid
CID 19068494
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15234551
[(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate
CID 58805312
[(2S)-1-[[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68792623
1,3-thiazol-5-ylmethyl N-[5-amino-4-hydroxy-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758976
CID 158135055
CID 158135055
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
(2S,3S,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973
N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
CID 140646948
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
[(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid
CID 134262506

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of [(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate (CID 70075957) is [(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for [(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for [(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate is CC(C)[C@@H]1SCC[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of [(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is RHCZLILMQHWBBE-KEOOTSPTSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-18(2)25-24(13-14-32-25)31-26(30)28-21(15-19-9-5-3-6-10-19)17-23(29)22(27)16-20-11-7-4-8-12-20/h3-12,18,21-25,29H,13-17,27H2,1-2H3,(H,28,30)/t21-,22-,23-,24-,25-/m0/s1.
What are the key properties of [(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
[(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 456.65 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 70075957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).