1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C42H54F3N7O4S2 — CID 25027191

IUPAC1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)NC(CCN2CCC(C(F)(F)F)CC2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C42H54F3N7O4S2/c1-29(2)39-48-35(27-57-39)25-51(3)40(54)50-37(18-21-52-19-16-32(17-20-52)42(43,44)45)38(53)47-33(22-30-10-6-4-7-11-30)14-15-34(23-31-12-8-5-9-13-31)49-41(55)56-26-36-24-46-28-58-36/h4-13,24,27-29,32-34,37H,14-23,25-26H2,1-3H3,(H,47,53)(H,49,55)(H,50,54)
InChIKeyGPABLQHLIPLMRG-UHFFFAOYSA-N
MW842.07 g/mol
LogP7.94
Rot. Bonds19

About 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 25027191) has the molecular formula C42H54F3N7O4S2 and a molecular weight of 842.07 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID25027191
Molecular FormulaC42H54F3N7O4S2
Molecular Weight842.07 g/mol
Exact Mass841.36
IUPAC Name1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)NC(CCN2CCC(C(F)(F)F)CC2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C42H54F3N7O4S2/c1-29(2)39-48-35(27-57-39)25-51(3)40(54)50-37(18-21-52-19-16-32(17-20-52)42(43,44)45)38(53)47-33(22-30-10-6-4-7-11-30)14-15-34(23-31-12-8-5-9-13-31)49-41(55)56-26-36-24-46-28-58-36/h4-13,24,27-29,32-34,37H,14-23,25-26H2,1-3H3,(H,47,53)(H,49,55)(H,50,54)
InChIKeyGPABLQHLIPLMRG-UHFFFAOYSA-N
XLogP7.94
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.07
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 25027191) is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)NC(CCN2CCC(C(F)(F)F)CC2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is GPABLQHLIPLMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F3N7O4S2/c1-29(2)39-48-35(27-57-39)25-51(3)40(54)50-37(18-21-52-19-16-32(17-20-52)42(43,44)45)38(53)47-33(22-30-10-6-4-7-11-30)14-15-34(23-31-12-8-5-9-13-31)49-41(55)56-26-36-24-46-28-58-36/h4-13,24,27-29,32-34,37H,14-23,25-26H2,1-3H3,(H,47,53)(H,49,55)(H,50,54).
What are the key properties of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 842.07 g/mol, XLogP of 7.94, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 25027191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).