1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;bis(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-[(4S,7R,10S)-7-benzyl-11-methyl-10-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-9-oxododecan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S,8S)-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-5-propyldecan-2-yl]carbamate;hydroiodide

C₁₂₅H₁₈₁F₆I₅N₁₈O₁₄S₆ — CID 161082835

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;bis(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-[(4S,7R,10S)-7-benzyl-11-methyl-10-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-9-oxododecan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S,8S)-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-5-propyldecan-2-yl]carbamate;hydroiodide

1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;bis(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-[(4S,7R,10S)-7-benzyl-11-methyl-10-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-9-oxododecan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S,8S)-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-5-propyldecan-2-yl]carbamate;hydroiodide (PubChem CID 161082835) has the molecular formula C₁₂₅H₁₈₁F₆I₅N₁₈O₁₄S₆ and a molecular weight of 3100.84 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;bis(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-[(4S,7R,10S)-7-benzyl-11-methyl-10-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-9-oxododecan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S,8S)-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-5-propyldecan-2-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;bis(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-[(4S,7R,10S)-7-benzyl-11-methyl-10-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-9-oxododecan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S,8S)-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-5-propyldecan-2-yl]carbamate;hydroiodide
• PubChem CID: 161082835
• Molecular Formula: C₁₂₅H₁₈₁F₆I₅N₁₈O₁₄S₆
• Molecular Weight: 3100.84 g/mol
• Exact Mass: 3098.75
• IUPAC Name: 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;bis(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-[(4S,7R,10S)-7-benzyl-11-methyl-10-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-9-oxododecan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S,8S)-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-5-propyldecan-2-yl]carbamate;hydroiodide
• SMILES: C.CCC[C@@H](CC[C@@H](CC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)Cc1ccccc1)NC(=O)OCc1cncs1.CCC[C@@H](CC[C@@H](N)Cc1ccccc1)NC(=O)OCc1cncs1.CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)CC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C.CCC[C@H](N)CC[C@@H](N)Cc1ccccc1.CCC[C@H](N)CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1.I.II.II.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/2C34H49N5O4S2.2C19H27N3O2S.C14H24N2.C4F6O2.CH4.2I2.HI/c1-7-11-27(37-34(42)43-20-29-18-35-22-45-29)15-14-26(16-25-12-9-8-10-13-25)17-30(40)31(23(2)3)38-33(41)39(6)19-28-21-44-32(36-28)24(4)5;1-7-11-25(14-15-27(16-26-12-9-8-10-13-26)37-34(42)43-20-29-18-35-22-45-29)17-30(40)31(23(2)3)38-33(41)39(6)19-28-21-44-32(36-28)24(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;;2*1-2;/h8-10,12-13,18,21-24,26-27,31H,7,11,14-17,19-20H2,1-6H3,(H,37,42)(H,38,41);8-10,12-13,18,21-25,27,31H,7,11,14-17,19-20H2,1-6H3,(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;;1H4;;;1H/t26-,27+,31+;25-,27+,31-;2*16-,17+;13-,14+;;;;;/m10100...../s1
• InChIKey: XSTJRHTXLFDAOD-TXMOIBISSA-N
• XLogP: 31.45
• TPSA: 467.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 64
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3100.84
LogP ≤ 5	31.45
H-Bond Donors ≤ 5	10
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;bis(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-[(4S,7R,10S)-7-benzyl-11-methyl-10-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-9-oxododecan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S,8S)-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-5-propyldecan-2-yl]carbamate;hydroiodide?

The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;bis(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-[(4S,7R,10S)-7-benzyl-11-methyl-10-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-9-oxododecan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S,8S)-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-5-propyldecan-2-yl]carbamate;hydroiodide (CID 161082835) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;bis(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-[(4S,7R,10S)-7-benzyl-11-methyl-10-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-9-oxododecan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S,8S)-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-5-propyldecan-2-yl]carbamate;hydroiodide.

What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;bis(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-[(4S,7R,10S)-7-benzyl-11-methyl-10-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-9-oxododecan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S,8S)-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-5-propyldecan-2-yl]carbamate;hydroiodide?

The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;bis(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-[(4S,7R,10S)-7-benzyl-11-methyl-10-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-9-oxododecan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S,8S)-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-5-propyldecan-2-yl]carbamate;hydroiodide is C.CCC[C@@H](CC[C@@H](CC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)Cc1ccccc1)NC(=O)OCc1cncs1.CCC[C@@H](CC[C@@H](N)Cc1ccccc1)NC(=O)OCc1cncs1.CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)CC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C.CCC[C@H](N)CC[C@@H](N)Cc1ccccc1.CCC[C@H](N)CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1.I.II.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;bis(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-[(4S,7R,10S)-7-benzyl-11-methyl-10-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-9-oxododecan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S,8S)-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-5-propyldecan-2-yl]carbamate;hydroiodide?

The InChIKey is XSTJRHTXLFDAOD-TXMOIBISSA-N. The full InChI is InChI=1S/2C34H49N5O4S2.2C19H27N3O2S.C14H24N2.C4F6O2.CH4.2I2.HI/c1-7-11-27(37-34(42)43-20-29-18-35-22-45-29)15-14-26(16-25-12-9-8-10-13-25)17-30(40)31(23(2)3)38-33(41)39(6)19-28-21-44-32(36-28)24(4)5;1-7-11-25(14-15-27(16-26-12-9-8-10-13-26)37-34(42)43-20-29-18-35-22-45-29)17-30(40)31(23(2)3)38-33(41)39(6)19-28-21-44-32(36-28)24(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;;2*1-2;/h8-10,12-13,18,21-24,26-27,31H,7,11,14-17,19-20H2,1-6H3,(H,37,42)(H,38,41);8-10,12-13,18,21-25,27,31H,7,11,14-17,19-20H2,1-6H3,(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;;1H4;;;1H/t26-,27+,31+;25-,27+,31-;2*16-,17+;13-,14+;;;;;/m10100...../s1.

What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;bis(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-[(4S,7R,10S)-7-benzyl-11-methyl-10-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-9-oxododecan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S,8S)-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-5-propyldecan-2-yl]carbamate;hydroiodide?

1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;bis(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-[(4S,7R,10S)-7-benzyl-11-methyl-10-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-9-oxododecan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S,8S)-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-5-propyldecan-2-yl]carbamate;hydroiodide has a molecular weight of 3100.84 g/mol, XLogP of 31.45, 64 rotatable bonds, 10 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;bis(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-[(4S,7R,10S)-7-benzyl-11-methyl-10-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-9-oxododecan-4-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5S,8S)-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-5-propyldecan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 161082835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161082835 — identifiers, structure, computed properties (public domain)

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