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

C30H50N4O6S — CID 5327351

IUPAC[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCCN1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@H](C(=O)NC(C)(C)C)C1
InChIInChI=1S/C30H50N4O6S/c1-7-14-33-15-16-34(24(19-33)28(36)32-30(4,5)6)20-25(35)23(18-22-11-9-8-10-12-22)31-29(37)40-26-13-17-41(38,39)27(26)21(2)3/h8-12,21,23-27,35H,7,13-20H2,1-6H3,(H,31,37)(H,32,36)/t23-,24-,25+,26+,27+/m0/s1
InChIKeyKIUZLKJJOFIWAW-OFOQQJIRSA-N
MW594.82 g/mol
LogP2.21
Rot. Bonds11

About [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propylpiperazin-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-propylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 5327351) 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-propylpiperazin-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-propylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID5327351
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-propylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCCN1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@H](C(=O)NC(C)(C)C)C1
InChIInChI=1S/C30H50N4O6S/c1-7-14-33-15-16-34(24(19-33)28(36)32-30(4,5)6)20-25(35)23(18-22-11-9-8-10-12-22)31-29(37)40-26-13-17-41(38,39)27(26)21(2)3/h8-12,21,23-27,35H,7,13-20H2,1-6H3,(H,31,37)(H,32,36)/t23-,24-,25+,26+,27+/m0/s1
InChIKeyKIUZLKJJOFIWAW-OFOQQJIRSA-N
XLogP2.21
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
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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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-propylpiperazin-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-propylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 5327351) is [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propylpiperazin-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-propylpiperazin-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-propylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCCN1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@H](C(=O)NC(C)(C)C)C1.
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-propylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is KIUZLKJJOFIWAW-OFOQQJIRSA-N. The full InChI is InChI=1S/C30H50N4O6S/c1-7-14-33-15-16-34(24(19-33)28(36)32-30(4,5)6)20-25(35)23(18-22-11-9-8-10-12-22)31-29(37)40-26-13-17-41(38,39)27(26)21(2)3/h8-12,21,23-27,35H,7,13-20H2,1-6H3,(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-propylpiperazin-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-propylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 594.82 g/mol, XLogP of 2.21, 11 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-propylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 5327351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).