1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;molecular iodine;(2R,5S)-1-phenyloctane-2,5-diamine;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-amino-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-amino-8-phenyloctan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyloctan-4-yl]carbamate;hydroiodide

C124H183F6I3N20O14S6 — CID 158873965

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;molecular iodine;(2R,5S)-1-phenyloctane-2,5-diamine;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-amino-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-amino-8-phenyloctan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyloctan-4-yl]carbamate;hydroiodide

1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;molecular iodine;(2R,5S)-1-phenyloctane-2,5-diamine;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-amino-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-amino-8-phenyloctan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyloctan-4-yl]carbamate;hydroiodide (PubChem CID 158873965) has the molecular formula C124H183F6I3N20O14S6 and a molecular weight of 2865.06 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;molecular iodine;(2R,5S)-1-phenyloctane-2,5-diamine;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-amino-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-amino-8-phenyloctan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyloctan-4-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;molecular iodine;(2R,5S)-1-phenyloctane-2,5-diamine;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-amino-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-amino-8-phenyloctan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyloctan-4-yl]carbamate;hydroiodide
• PubChem CID: 158873965
• Molecular Formula: C124H183F6I3N20O14S6
• Molecular Weight: 2865.06 g/mol
• Exact Mass: 2862.96
• IUPAC Name: 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;molecular iodine;(2R,5S)-1-phenyloctane-2,5-diamine;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-amino-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-amino-8-phenyloctan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyloctan-4-yl]carbamate;hydroiodide
• SMILES: C.C.CCC[C@@H](CC[C@@H](N)Cc1ccccc1)NC(=O)OCc1cncs1.CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C.CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)NC(=O)OCc1cncs1.CCC[C@H](N)CC[C@@H](N)Cc1ccccc1.CCC[C@H](N)CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1.I.II.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/2C33H48N6O4S2.2C19H27N3O2S.C14H24N2.C4F6O2.2CH4.I2.HI/c1-7-11-25(37-33(42)43-19-28-17-34-21-45-28)14-15-26(16-24-12-9-8-10-13-24)35-30(40)29(22(2)3)38-32(41)39(6)18-27-20-44-31(36-27)23(4)5;1-7-11-25(14-15-26(16-24-12-9-8-10-13-24)37-33(42)43-19-28-17-34-21-45-28)35-30(40)29(22(2)3)38-32(41)39(6)18-27-20-44-31(36-27)23(4)5;1-2-6-17(22-19(23)24-13-18-12-21-14-25-18)10-9-16(20)11-15-7-4-3-5-8-15;1-2-6-16(20)9-10-17(11-15-7-4-3-5-8-15)22-19(23)24-13-18-12-21-14-25-18;1-2-6-13(15)9-10-14(16)11-12-7-4-3-5-8-12;5-3(6,7)1(11)2(12)4(8,9)10;;;1-2;/h2*8-10,12-13,17,20-23,25-26,29H,7,11,14-16,18-19H2,1-6H3,(H,35,40)(H,37,42)(H,38,41);2*3-5,7-8,12,14,16-17H,2,6,9-11,13,20H2,1H3,(H,22,23);3-5,7-8,13-14H,2,6,9-11,15-16H2,1H3;;2*1H4;;1H/t2*25-,26+,29-;2*16-,17+;13-,14+;;;;;/m00100...../s1
• InChIKey: FUHLNBMQIYKBHC-ZQFXDNNXSA-N
• XLogP: 28.13
• TPSA: 491.76 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 62
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2865.06
LogP ≤ 5	28.13
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;molecular iodine;(2R,5S)-1-phenyloctane-2,5-diamine;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-amino-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-amino-8-phenyloctan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyloctan-4-yl]carbamate;hydroiodide?

The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;molecular iodine;(2R,5S)-1-phenyloctane-2,5-diamine;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-amino-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-amino-8-phenyloctan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyloctan-4-yl]carbamate;hydroiodide (CID 158873965) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;molecular iodine;(2R,5S)-1-phenyloctane-2,5-diamine;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-amino-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-amino-8-phenyloctan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyloctan-4-yl]carbamate;hydroiodide.

What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;molecular iodine;(2R,5S)-1-phenyloctane-2,5-diamine;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-amino-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-amino-8-phenyloctan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyloctan-4-yl]carbamate;hydroiodide?

The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;molecular iodine;(2R,5S)-1-phenyloctane-2,5-diamine;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-amino-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-amino-8-phenyloctan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyloctan-4-yl]carbamate;hydroiodide is C.C.CCC[C@@H](CC[C@@H](N)Cc1ccccc1)NC(=O)OCc1cncs1.CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C.CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)NC(=O)OCc1cncs1.CCC[C@H](N)CC[C@@H](N)Cc1ccccc1.CCC[C@H](N)CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1.I.II.O=C(C(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;molecular iodine;(2R,5S)-1-phenyloctane-2,5-diamine;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-amino-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-amino-8-phenyloctan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyloctan-4-yl]carbamate;hydroiodide?

The InChIKey is FUHLNBMQIYKBHC-ZQFXDNNXSA-N. The full InChI is InChI=1S/2C33H48N6O4S2.2C19H27N3O2S.C14H24N2.C4F6O2.2CH4.I2.HI/c1-7-11-25(37-33(42)43-19-28-17-34-21-45-28)14-15-26(16-24-12-9-8-10-13-24)35-30(40)29(22(2)3)38-32(41)39(6)18-27-20-44-31(36-27)23(4)5;1-7-11-25(14-15-26(16-24-12-9-8-10-13-24)37-33(42)43-19-28-17-34-21-45-28)35-30(40)29(22(2)3)38-32(41)39(6)18-27-20-44-31(36-27)23(4)5;1-2-6-17(22-19(23)24-13-18-12-21-14-25-18)10-9-16(20)11-15-7-4-3-5-8-15;1-2-6-16(20)9-10-17(11-15-7-4-3-5-8-15)22-19(23)24-13-18-12-21-14-25-18;1-2-6-13(15)9-10-14(16)11-12-7-4-3-5-8-12;5-3(6,7)1(11)2(12)4(8,9)10;;;1-2;/h2*8-10,12-13,17,20-23,25-26,29H,7,11,14-16,18-19H2,1-6H3,(H,35,40)(H,37,42)(H,38,41);2*3-5,7-8,12,14,16-17H,2,6,9-11,13,20H2,1H3,(H,22,23);3-5,7-8,13-14H,2,6,9-11,15-16H2,1H3;;2*1H4;;1H/t2*25-,26+,29-;2*16-,17+;13-,14+;;;;;/m00100...../s1.

What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;molecular iodine;(2R,5S)-1-phenyloctane-2,5-diamine;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-amino-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-amino-8-phenyloctan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyloctan-4-yl]carbamate;hydroiodide?

1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;molecular iodine;(2R,5S)-1-phenyloctane-2,5-diamine;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-amino-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-amino-8-phenyloctan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyloctan-4-yl]carbamate;hydroiodide has a molecular weight of 2865.06 g/mol, XLogP of 28.13, 62 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;molecular iodine;(2R,5S)-1-phenyloctane-2,5-diamine;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-amino-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-amino-8-phenyloctan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyloctan-4-yl]carbamate;hydroiodide is sourced from PubChem (CID 158873965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).