[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C30H50N4O6S — CID 5327352

IUPAC[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C(C)C)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIInChI=1S/C30H50N4O6S/c1-20(2)27-26(13-16-41(27,38)39)40-29(37)31-23(17-22-11-9-8-10-12-22)25(35)19-34-15-14-33(21(3)4)18-24(34)28(36)32-30(5,6)7/h8-12,20-21,23-27,35H,13-19H2,1-7H3,(H,31,37)(H,32,36)/t23-,24-,25+,26+,27+/m0/s1
InChIKeyOBYKBHXLZYEYIL-OFOQQJIRSA-N
MW594.82 g/mol
LogP2.21
Rot. Bonds10

About [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 5327352) has the molecular formula C30H50N4O6S and a molecular weight of 594.82 g/mol. Its IUPAC name is [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID5327352
Molecular FormulaC30H50N4O6S
Molecular Weight594.82 g/mol
Exact Mass594.35
IUPAC Name[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C(C)C)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIInChI=1S/C30H50N4O6S/c1-20(2)27-26(13-16-41(27,38)39)40-29(37)31-23(17-22-11-9-8-10-12-22)25(35)19-34-15-14-33(21(3)4)18-24(34)28(36)32-30(5,6)7/h8-12,20-21,23-27,35H,13-19H2,1-7H3,(H,31,37)(H,32,36)/t23-,24-,25+,26+,27+/m0/s1
InChIKeyOBYKBHXLZYEYIL-OFOQQJIRSA-N
XLogP2.21
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.82
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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
[(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
benzyl N-[(2S,3R)-4-[(2S,4R)-4-benzyl-2-(tert-butylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 503168
(2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide
CID 10837115
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate
CID 10327151
tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 15546771
(2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen
CID 131719114
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5327462
(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 5327352) is [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C(C)C)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O.
What is the InChIKey of [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is OBYKBHXLZYEYIL-OFOQQJIRSA-N. The full InChI is InChI=1S/C30H50N4O6S/c1-20(2)27-26(13-16-41(27,38)39)40-29(37)31-23(17-22-11-9-8-10-12-22)25(35)19-34-15-14-33(21(3)4)18-24(34)28(36)32-30(5,6)7/h8-12,20-21,23-27,35H,13-19H2,1-7H3,(H,31,37)(H,32,36)/t23-,24-,25+,26+,27+/m0/s1.
What are the key properties of [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 594.82 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 5327352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).