(2H)iodane;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-(chloroamino)-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-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxopyrrolidin-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;tungsten;hydroiodide

C76H99ClI2N14O9S4W — CID 158596650

About (2H)iodane;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-(chloroamino)-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-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxopyrrolidin-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;tungsten;hydroiodide

(2H)iodane;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-(chloroamino)-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-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxopyrrolidin-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;tungsten;hydroiodide (PubChem CID 158596650) has the molecular formula C76H99ClI2N14O9S4W and a molecular weight of 1955.09 g/mol. Its IUPAC name is (2H)iodane;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-(chloroamino)-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-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxopyrrolidin-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;tungsten;hydroiodide.

Molecular Properties

• Compound Name: (2H)iodane;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-(chloroamino)-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-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxopyrrolidin-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;tungsten;hydroiodide
• PubChem CID: 158596650
• Molecular Formula: C76H99ClI2N14O9S4W
• Molecular Weight: 1955.09 g/mol
• Exact Mass: 1953.40
• IUPAC Name: (2H)iodane;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-(chloroamino)-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-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxopyrrolidin-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;tungsten;hydroiodide
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCCC2=O)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N[C@@H](CCNCl)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.I.[2H]I.[W]
• InChI: InChI=1S/C40H51N7O5S2.C36H46ClN7O4S2.2HI.W/c1-28(2)38-43-33(26-53-38)24-46(3)39(50)45-35(18-20-47-19-10-15-36(47)48)37(49)42-31(21-29-11-6-4-7-12-29)16-17-32(22-30-13-8-5-9-14-30)44-40(51)52-25-34-23-41-27-54-34;1-25(2)34-41-30(23-49-34)21-44(3)35(46)43-32(16-17-39-37)33(45)40-28(18-26-10-6-4-7-11-26)14-15-29(19-27-12-8-5-9-13-27)42-36(47)48-22-31-20-38-24-50-31;;;/h4-9,11-14,23,26-28,31-32,35H,10,15-22,24-25H2,1-3H3,(H,42,49)(H,44,51)(H,45,50);4-13,20,23-25,28-29,32,39H,14-19,21-22H2,1-3H3,(H,40,45)(H,42,47)(H,43,46);2*1H;/t31-,32-,35-;28-,29-,32-;;;/m00.../s1/i/hD
• InChIKey: LKNFLTRLRQYLCA-ZAWAULIFSA-N
• XLogP: 13.94
• TPSA: 283.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1955.09
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2H)iodane;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-(chloroamino)-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-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxopyrrolidin-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;tungsten;hydroiodide?

The IUPAC name of (2H)iodane;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-(chloroamino)-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-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxopyrrolidin-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;tungsten;hydroiodide (CID 158596650) is (2H)iodane;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-(chloroamino)-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-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxopyrrolidin-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;tungsten;hydroiodide.

What is the SMILES notation for (2H)iodane;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-(chloroamino)-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-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxopyrrolidin-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;tungsten;hydroiodide?

The canonical SMILES for (2H)iodane;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-(chloroamino)-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-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxopyrrolidin-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;tungsten;hydroiodide is CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCCC2=O)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N[C@@H](CCNCl)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.I.[2H]I.[W].

What is the InChIKey of (2H)iodane;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-(chloroamino)-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-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxopyrrolidin-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;tungsten;hydroiodide?

The InChIKey is LKNFLTRLRQYLCA-ZAWAULIFSA-N. The full InChI is InChI=1S/C40H51N7O5S2.C36H46ClN7O4S2.2HI.W/c1-28(2)38-43-33(26-53-38)24-46(3)39(50)45-35(18-20-47-19-10-15-36(47)48)37(49)42-31(21-29-11-6-4-7-12-29)16-17-32(22-30-13-8-5-9-14-30)44-40(51)52-25-34-23-41-27-54-34;1-25(2)34-41-30(23-49-34)21-44(3)35(46)43-32(16-17-39-37)33(45)40-28(18-26-10-6-4-7-11-26)14-15-29(19-27-12-8-5-9-13-27)42-36(47)48-22-31-20-38-24-50-31;;;/h4-9,11-14,23,26-28,31-32,35H,10,15-22,24-25H2,1-3H3,(H,42,49)(H,44,51)(H,45,50);4-13,20,23-25,28-29,32,39H,14-19,21-22H2,1-3H3,(H,40,45)(H,42,47)(H,43,46);2*1H;/t31-,32-,35-;28-,29-,32-;;;/m00.../s1/i/hD.

What are the key properties of (2H)iodane;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-(chloroamino)-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-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxopyrrolidin-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;tungsten;hydroiodide?

(2H)iodane;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-(chloroamino)-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-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxopyrrolidin-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;tungsten;hydroiodide has a molecular weight of 1955.09 g/mol, XLogP of 13.94, 38 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2H)iodane;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-(chloroamino)-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-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxopyrrolidin-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;tungsten;hydroiodide is sourced from PubChem (CID 158596650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).