[4-[(2S)-3-(2-methylbutan-2-yloxy)-2-[[(2R)-3-methyl-3-methylsulfanyl-2-(pyridin-3-ylsulfonylamino)butanoyl]amino]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate

C32H42F3N5O8S2 — CID 143083894

IUPAC[4-[(2S)-3-(2-methylbutan-2-yloxy)-2-[[(2R)-3-methyl-3-methylsulfanyl-2-(pyridin-3-ylsulfonylamino)butanoyl]amino]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
SMILESCCC(C)(C)OC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(C(=O)C(F)(F)F)CC2)cc1)NC(=O)[C@@H](NS(=O)(=O)c1cccnc1)C(C)(C)SC
InChIInChI=1S/C32H42F3N5O8S2/c1-7-30(2,3)48-27(42)24(37-26(41)25(31(4,5)49-6)38-50(45,46)23-9-8-14-36-20-23)19-21-10-12-22(13-11-21)47-29(44)40-17-15-39(16-18-40)28(43)32(33,34)35/h8-14,20,24-25,38H,7,15-19H2,1-6H3,(H,37,41)/t24-,25+/m0/s1
InChIKeyDNWHNSNQSCOGBF-LOSJGSFVSA-N
MW745.84 g/mol
LogP3.53
Rot. Bonds13

About [4-[(2S)-3-(2-methylbutan-2-yloxy)-2-[[(2R)-3-methyl-3-methylsulfanyl-2-(pyridin-3-ylsulfonylamino)butanoyl]amino]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate

[4-[(2S)-3-(2-methylbutan-2-yloxy)-2-[[(2R)-3-methyl-3-methylsulfanyl-2-(pyridin-3-ylsulfonylamino)butanoyl]amino]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate (PubChem CID 143083894) has the molecular formula C32H42F3N5O8S2 and a molecular weight of 745.84 g/mol. Its IUPAC name is [4-[(2S)-3-(2-methylbutan-2-yloxy)-2-[[(2R)-3-methyl-3-methylsulfanyl-2-(pyridin-3-ylsulfonylamino)butanoyl]amino]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(2S)-3-(2-methylbutan-2-yloxy)-2-[[(2R)-3-methyl-3-methylsulfanyl-2-(pyridin-3-ylsulfonylamino)butanoyl]amino]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
PubChem CID143083894
Molecular FormulaC32H42F3N5O8S2
Molecular Weight745.84 g/mol
Exact Mass745.24
IUPAC Name[4-[(2S)-3-(2-methylbutan-2-yloxy)-2-[[(2R)-3-methyl-3-methylsulfanyl-2-(pyridin-3-ylsulfonylamino)butanoyl]amino]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
SMILESCCC(C)(C)OC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(C(=O)C(F)(F)F)CC2)cc1)NC(=O)[C@@H](NS(=O)(=O)c1cccnc1)C(C)(C)SC
InChIInChI=1S/C32H42F3N5O8S2/c1-7-30(2,3)48-27(42)24(37-26(41)25(31(4,5)49-6)38-50(45,46)23-9-8-14-36-20-23)19-21-10-12-22(13-11-21)47-29(44)40-17-15-39(16-18-40)28(43)32(33,34)35/h8-14,20,24-25,38H,7,15-19H2,1-6H3,(H,37,41)/t24-,25+/m0/s1
InChIKeyDNWHNSNQSCOGBF-LOSJGSFVSA-N
XLogP3.53
TPSA164.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.84
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [4-[(2S)-3-(2-methylbutan-2-yloxy)-2-[[(2R)-3-methyl-3-methylsulfanyl-2-(pyridin-3-ylsulfonylamino)butanoyl]amino]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-(2-methylbutan-2-yloxy)-2-[[(2R)-3-methyl-3-methylsulfanyl-2-(pyridin-3-ylsulfonylamino)butanoyl]amino]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate?
The IUPAC name of [4-[(2S)-3-(2-methylbutan-2-yloxy)-2-[[(2R)-3-methyl-3-methylsulfanyl-2-(pyridin-3-ylsulfonylamino)butanoyl]amino]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate (CID 143083894) is [4-[(2S)-3-(2-methylbutan-2-yloxy)-2-[[(2R)-3-methyl-3-methylsulfanyl-2-(pyridin-3-ylsulfonylamino)butanoyl]amino]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-[(2S)-3-(2-methylbutan-2-yloxy)-2-[[(2R)-3-methyl-3-methylsulfanyl-2-(pyridin-3-ylsulfonylamino)butanoyl]amino]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate?
The canonical SMILES for [4-[(2S)-3-(2-methylbutan-2-yloxy)-2-[[(2R)-3-methyl-3-methylsulfanyl-2-(pyridin-3-ylsulfonylamino)butanoyl]amino]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate is CCC(C)(C)OC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(C(=O)C(F)(F)F)CC2)cc1)NC(=O)[C@@H](NS(=O)(=O)c1cccnc1)C(C)(C)SC.
What is the InChIKey of [4-[(2S)-3-(2-methylbutan-2-yloxy)-2-[[(2R)-3-methyl-3-methylsulfanyl-2-(pyridin-3-ylsulfonylamino)butanoyl]amino]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate?
The InChIKey is DNWHNSNQSCOGBF-LOSJGSFVSA-N. The full InChI is InChI=1S/C32H42F3N5O8S2/c1-7-30(2,3)48-27(42)24(37-26(41)25(31(4,5)49-6)38-50(45,46)23-9-8-14-36-20-23)19-21-10-12-22(13-11-21)47-29(44)40-17-15-39(16-18-40)28(43)32(33,34)35/h8-14,20,24-25,38H,7,15-19H2,1-6H3,(H,37,41)/t24-,25+/m0/s1.
What are the key properties of [4-[(2S)-3-(2-methylbutan-2-yloxy)-2-[[(2R)-3-methyl-3-methylsulfanyl-2-(pyridin-3-ylsulfonylamino)butanoyl]amino]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate?
[4-[(2S)-3-(2-methylbutan-2-yloxy)-2-[[(2R)-3-methyl-3-methylsulfanyl-2-(pyridin-3-ylsulfonylamino)butanoyl]amino]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate has a molecular weight of 745.84 g/mol, XLogP of 3.53, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-(2-methylbutan-2-yloxy)-2-[[(2R)-3-methyl-3-methylsulfanyl-2-(pyridin-3-ylsulfonylamino)butanoyl]amino]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 143083894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).