deuteriomethane;(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid;methane;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydroiodide

C88H117F6IN20O11S4 — CID 159038430

About deuteriomethane;(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid;methane;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydroiodide

deuteriomethane;(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid;methane;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydroiodide (PubChem CID 159038430) has the molecular formula C88H117F6IN20O11S4 and a molecular weight of 2001.20 g/mol. Its IUPAC name is deuteriomethane;(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid;methane;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydroiodide.

Molecular Properties

• Compound Name: deuteriomethane;(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid;methane;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydroiodide
• PubChem CID: 159038430
• Molecular Formula: C88H117F6IN20O11S4
• Molecular Weight: 2001.20 g/mol
• Exact Mass: 1999.71
• IUPAC Name: deuteriomethane;(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid;methane;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydroiodide
• SMILES: C.C.C.CC(C)c1nc(CN(C)C(=O)N[C@@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.FC(F)(F)c1nnc2n1CCNC2.I.[2H]C
• InChI: InChI=1S/C42H49F3N10O5S2.C36H44N6O6S2.C6H7F3N4.4CH4.HI/c1-27(2)38-48-32(25-61-38)22-53(3)40(58)50-34(20-36(56)54-16-17-55-35(23-54)51-52-39(55)42(43,44)45)37(57)47-30(18-28-10-6-4-7-11-28)14-15-31(19-29-12-8-5-9-13-29)49-41(59)60-24-33-21-46-26-62-33;1-24(2)34-39-29(22-49-34)20-42(3)35(46)41-31(18-32(43)44)33(45)38-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)40-36(47)48-21-30-19-37-23-50-30;7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;;;;;/h4-13,21,25-27,30-31,34H,14-20,22-24H2,1-3H3,(H,47,57)(H,49,59)(H,50,58);4-13,19,22-24,27-28,31H,14-18,20-21H2,1-3H3,(H,38,45)(H,40,47)(H,41,46)(H,43,44);10H,1-3H2;4*1H4;1H/t30-,31-,34+;27-,28-,31+;;;;;;/m11....../s1/i;;;1D
• InChIKey: FTESZBWPHOWYPR-XESAWXMISA-N
• XLogP: 15.64
• TPSA: 382.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 36
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2001.20
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of deuteriomethane;(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid;methane;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydroiodide?

The IUPAC name of deuteriomethane;(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid;methane;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydroiodide (CID 159038430) is deuteriomethane;(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid;methane;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydroiodide.

What is the SMILES notation for deuteriomethane;(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid;methane;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydroiodide?

The canonical SMILES for deuteriomethane;(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid;methane;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydroiodide is C.C.C.CC(C)c1nc(CN(C)C(=O)N[C@@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.FC(F)(F)c1nnc2n1CCNC2.I.[2H]C.

What is the InChIKey of deuteriomethane;(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid;methane;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydroiodide?

The InChIKey is FTESZBWPHOWYPR-XESAWXMISA-N. The full InChI is InChI=1S/C42H49F3N10O5S2.C36H44N6O6S2.C6H7F3N4.4CH4.HI/c1-27(2)38-48-32(25-61-38)22-53(3)40(58)50-34(20-36(56)54-16-17-55-35(23-54)51-52-39(55)42(43,44)45)37(57)47-30(18-28-10-6-4-7-11-28)14-15-31(19-29-12-8-5-9-13-29)49-41(59)60-24-33-21-46-26-62-33;1-24(2)34-39-29(22-49-34)20-42(3)35(46)41-31(18-32(43)44)33(45)38-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)40-36(47)48-21-30-19-37-23-50-30;7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;;;;;/h4-13,21,25-27,30-31,34H,14-20,22-24H2,1-3H3,(H,47,57)(H,49,59)(H,50,58);4-13,19,22-24,27-28,31H,14-18,20-21H2,1-3H3,(H,38,45)(H,40,47)(H,41,46)(H,43,44);10H,1-3H2;4*1H4;1H/t30-,31-,34+;27-,28-,31+;;;;;;/m11....../s1/i;;;1D;;;;.

What are the key properties of deuteriomethane;(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid;methane;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydroiodide?

deuteriomethane;(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid;methane;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydroiodide has a molecular weight of 2001.20 g/mol, XLogP of 15.64, 36 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for deuteriomethane;(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid;methane;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydroiodide is sourced from PubChem (CID 159038430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).