tert-butyl N-[(2S)-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate;methane;(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular iodine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide

C79H114I3N11O16S3 — CID 158841732

About tert-butyl N-[(2S)-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate;methane;(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular iodine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide

tert-butyl N-[(2S)-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate;methane;(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular iodine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide (PubChem CID 158841732) has the molecular formula C79H114I3N11O16S3 and a molecular weight of 1950.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate;methane;(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular iodine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate;methane;(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular iodine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide
• PubChem CID: 158841732
• Molecular Formula: C79H114I3N11O16S3
• Molecular Weight: 1950.75 g/mol
• Exact Mass: 1949.47
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate;methane;(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular iodine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide
• SMILES: C.C.COC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.COC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.COC[C@H](NC(=O)OC(C)(C)C)C(=O)O.I.II
• InChI: InChI=1S/C36H46N6O5S2.C32H42N4O6S.C9H17NO5.2CH4.I2.HI/c1-25(2)34-39-30(23-48-34)20-42(3)35(44)41-32(22-46-4)33(43)38-28(17-26-11-7-5-8-12-26)15-16-29(18-27-13-9-6-10-14-27)40-36(45)47-21-31-19-37-24-49-31;1-32(2,3)42-31(39)36-28(21-40-4)29(37)34-25(17-23-11-7-5-8-12-23)15-16-26(18-24-13-9-6-10-14-24)35-30(38)41-20-27-19-33-22-43-27;1-9(2,3)15-8(13)10-6(5-14-4)7(11)12;;;1-2;/h5-14,19,23-25,28-29,32H,15-18,20-22H2,1-4H3,(H,38,43)(H,40,45)(H,41,44);5-14,19,22,25-26,28H,15-18,20-21H2,1-4H3,(H,34,37)(H,35,38)(H,36,39);6H,5H2,1-4H3,(H,10,13)(H,11,12);2*1H4;;1H/t28-,29-,32+;25-,26-,28+;6-;;;;/m110..../s1
• InChIKey: XGACMLZXPHSCHP-DXUQMHSQSA-N
• XLogP: 15.23
• TPSA: 347.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 37
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1950.75
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate;methane;(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular iodine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate;methane;(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular iodine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide (CID 158841732) is tert-butyl N-[(2S)-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate;methane;(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular iodine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate;methane;(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular iodine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate;methane;(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular iodine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide is C.C.COC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.COC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.COC[C@H](NC(=O)OC(C)(C)C)C(=O)O.I.II.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate;methane;(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular iodine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide?

The InChIKey is XGACMLZXPHSCHP-DXUQMHSQSA-N. The full InChI is InChI=1S/C36H46N6O5S2.C32H42N4O6S.C9H17NO5.2CH4.I2.HI/c1-25(2)34-39-30(23-48-34)20-42(3)35(44)41-32(22-46-4)33(43)38-28(17-26-11-7-5-8-12-26)15-16-29(18-27-13-9-6-10-14-27)40-36(45)47-21-31-19-37-24-49-31;1-32(2,3)42-31(39)36-28(21-40-4)29(37)34-25(17-23-11-7-5-8-12-23)15-16-26(18-24-13-9-6-10-14-24)35-30(38)41-20-27-19-33-22-43-27;1-9(2,3)15-8(13)10-6(5-14-4)7(11)12;;;1-2;/h5-14,19,23-25,28-29,32H,15-18,20-22H2,1-4H3,(H,38,43)(H,40,45)(H,41,44);5-14,19,22,25-26,28H,15-18,20-21H2,1-4H3,(H,34,37)(H,35,38)(H,36,39);6H,5H2,1-4H3,(H,10,13)(H,11,12);2*1H4;;1H/t28-,29-,32+;25-,26-,28+;6-;;;;/m110..../s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate;methane;(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular iodine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide?

tert-butyl N-[(2S)-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate;methane;(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular iodine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide has a molecular weight of 1950.75 g/mol, XLogP of 15.23, 37 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate;methane;(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular iodine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 158841732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).