[(2R,3R)-2-butylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C33H53N3O4S — CID 10257793

IUPAC[(2R,3R)-2-butylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCCC[C@H]1SCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C33H53N3O4S/c1-5-6-16-30-29(17-18-41-30)40-32(39)34-26(19-23-12-8-7-9-13-23)28(37)22-36-21-25-15-11-10-14-24(25)20-27(36)31(38)35-33(2,3)4/h7-9,12-13,24-30,37H,5-6,10-11,14-22H2,1-4H3,(H,34,39)(H,35,38)/t24-,25+,26-,27-,28+,29+,30+/m0/s1
InChIKeyOBHFVKVGTLHBQY-KZKRDFPPSA-N
MW587.87 g/mol
LogP5.54
Rot. Bonds11

About [(2R,3R)-2-butylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(2R,3R)-2-butylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 10257793) has the molecular formula C33H53N3O4S and a molecular weight of 587.87 g/mol. Its IUPAC name is [(2R,3R)-2-butylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(2R,3R)-2-butylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID10257793
Molecular FormulaC33H53N3O4S
Molecular Weight587.87 g/mol
Exact Mass587.38
IUPAC Name[(2R,3R)-2-butylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCCC[C@H]1SCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C33H53N3O4S/c1-5-6-16-30-29(17-18-41-30)40-32(39)34-26(19-23-12-8-7-9-13-23)28(37)22-36-21-25-15-11-10-14-24(25)20-27(36)31(38)35-33(2,3)4/h7-9,12-13,24-30,37H,5-6,10-11,14-22H2,1-4H3,(H,34,39)(H,35,38)/t24-,25+,26-,27-,28+,29+,30+/m0/s1
InChIKeyOBHFVKVGTLHBQY-KZKRDFPPSA-N
XLogP5.54
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.87
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2R,3R)-2-butylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

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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-[(2S,3R)-4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5327407
benzyl N-[(2S,3R)-4-[(3R,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 15487220
(4aS)-2-[(2R)-3-[(2-acetamidoacetyl)amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142483
N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890700
(3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-hydroxy-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916483
N-tert-butyl-2-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142429
[(8S)-1-oxaspiro[4.4]nonan-8-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 58779284
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-aminobutanediamide
CID 10098023
N-tert-butyl-2-[3-[[2-[[2-[ethyl(methyl)amino]acetyl]amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142366
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(2,2-dimethylpropylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916599
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(cyclopropanecarbonylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 10283023

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-butylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(2R,3R)-2-butylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 10257793) is [(2R,3R)-2-butylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(2R,3R)-2-butylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(2R,3R)-2-butylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCCC[C@H]1SCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of [(2R,3R)-2-butylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is OBHFVKVGTLHBQY-KZKRDFPPSA-N. The full InChI is InChI=1S/C33H53N3O4S/c1-5-6-16-30-29(17-18-41-30)40-32(39)34-26(19-23-12-8-7-9-13-23)28(37)22-36-21-25-15-11-10-14-24(25)20-27(36)31(38)35-33(2,3)4/h7-9,12-13,24-30,37H,5-6,10-11,14-22H2,1-4H3,(H,34,39)(H,35,38)/t24-,25+,26-,27-,28+,29+,30+/m0/s1.
What are the key properties of [(2R,3R)-2-butylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
[(2R,3R)-2-butylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 587.87 g/mol, XLogP of 5.54, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-butylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 10257793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).