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

C41H53F2N7O4S2 — CID 25027427

IUPAC1,3-thiazol-5-ylmethyl N-[5-[[4-(3,3-difluoropiperidin-1-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)NC(CCN2CCCC(F)(F)C2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C41H53F2N7O4S2/c1-29(2)38-46-34(26-55-38)24-49(3)39(52)48-36(17-20-50-19-10-18-41(42,43)27-50)37(51)45-32(21-30-11-6-4-7-12-30)15-16-33(22-31-13-8-5-9-14-31)47-40(53)54-25-35-23-44-28-56-35/h4-9,11-14,23,26,28-29,32-33,36H,10,15-22,24-25,27H2,1-3H3,(H,45,51)(H,47,53)(H,48,52)
InChIKeyILIVPVCVSLGNHB-UHFFFAOYSA-N
MW810.05 g/mol
LogP7.40
Rot. Bonds19

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

1,3-thiazol-5-ylmethyl N-[5-[[4-(3,3-difluoropiperidin-1-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 25027427) has the molecular formula C41H53F2N7O4S2 and a molecular weight of 810.05 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[5-[[4-(3,3-difluoropiperidin-1-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[5-[[4-(3,3-difluoropiperidin-1-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID25027427
Molecular FormulaC41H53F2N7O4S2
Molecular Weight810.05 g/mol
Exact Mass809.36
IUPAC Name1,3-thiazol-5-ylmethyl N-[5-[[4-(3,3-difluoropiperidin-1-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)NC(CCN2CCCC(F)(F)C2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C41H53F2N7O4S2/c1-29(2)38-46-34(26-55-38)24-49(3)39(52)48-36(17-20-50-19-10-18-41(42,43)27-50)37(51)45-32(21-30-11-6-4-7-12-30)15-16-33(22-31-13-8-5-9-14-31)47-40(53)54-25-35-23-44-28-56-35/h4-9,11-14,23,26,28-29,32-33,36H,10,15-22,24-25,27H2,1-3H3,(H,45,51)(H,47,53)(H,48,52)
InChIKeyILIVPVCVSLGNHB-UHFFFAOYSA-N
XLogP7.40
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.05
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[5-[[4-(3,3-difluoropiperidin-1-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]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-[[4-(3,3-difluoropiperidin-1-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[4-(3,3-difluoropiperidin-1-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 25027427) is 1,3-thiazol-5-ylmethyl N-[5-[[4-(3,3-difluoropiperidin-1-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[5-[[4-(3,3-difluoropiperidin-1-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[5-[[4-(3,3-difluoropiperidin-1-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)NC(CCN2CCCC(F)(F)C2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[5-[[4-(3,3-difluoropiperidin-1-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is ILIVPVCVSLGNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53F2N7O4S2/c1-29(2)38-46-34(26-55-38)24-49(3)39(52)48-36(17-20-50-19-10-18-41(42,43)27-50)37(51)45-32(21-30-11-6-4-7-12-30)15-16-33(22-31-13-8-5-9-14-31)47-40(53)54-25-35-23-44-28-56-35/h4-9,11-14,23,26,28-29,32-33,36H,10,15-22,24-25,27H2,1-3H3,(H,45,51)(H,47,53)(H,48,52).
What are the key properties of 1,3-thiazol-5-ylmethyl N-[5-[[4-(3,3-difluoropiperidin-1-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[5-[[4-(3,3-difluoropiperidin-1-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 810.05 g/mol, XLogP of 7.40, 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-[[4-(3,3-difluoropiperidin-1-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 25027427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).