(2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid;methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium;methyl (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoate;molecular iodine;N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine;triiodide

C49H78I5N9O9S3 — CID 158040694

About (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid;methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium;methyl (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoate;molecular iodine;N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine;triiodide

(2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid;methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium;methyl (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoate;molecular iodine;N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine;triiodide (PubChem CID 158040694) has the molecular formula C49H78I5N9O9S3 and a molecular weight of 1667.94 g/mol. Its IUPAC name is (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid;methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium;methyl (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoate;molecular iodine;N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine;triiodide.

Molecular Properties

• Compound Name: (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid;methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium;methyl (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoate;molecular iodine;N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine;triiodide
• PubChem CID: 158040694
• Molecular Formula: C49H78I5N9O9S3
• Molecular Weight: 1667.94 g/mol
• Exact Mass: 1667.03
• IUPAC Name: (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid;methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium;methyl (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoate;molecular iodine;N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine;triiodide
• SMILES: CC(C)c1nc(CN(C(=O)N[C@H](C(=O)O)C(C)C)C2CC2)cs1.CC(C)c1nc(CNC2CC2)cs1.COC(=O)[C@@H](NC(=O)N(Cc1csc(C(C)C)n1)C1CC1)C(C)C.COC(=O)[N+](=C=O)C(C)C.II.I[I-]I
• InChI: InChI=1S/C17H27N3O3S.C16H25N3O3S.C10H16N2S.C6H10NO3.I3.I2/c1-10(2)14(16(21)23-5)19-17(22)20(13-6-7-13)8-12-9-24-15(18-12)11(3)4;1-9(2)13(15(20)21)18-16(22)19(12-5-6-12)7-11-8-23-14(17-11)10(3)4;1-7(2)10-12-9(6-13-10)5-11-8-3-4-8;1-5(2)7(4-8)6(9)10-3;1-3-2;1-2/h9-11,13-14H,6-8H2,1-5H3,(H,19,22);8-10,12-13H,5-7H2,1-4H3,(H,18,22)(H,20,21);6-8,11H,3-5H2,1-2H3;5H,1-3H3;;/q;;;+1;-1;/t14-;13-;;;;/m00..../s1
• InChIKey: KWMYPXSDXRVKAO-YYTLYQBPSA-N
• XLogP: 9.76
• TPSA: 225.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.94
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid;methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium;methyl (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoate;molecular iodine;N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine;triiodide?

The IUPAC name of (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid;methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium;methyl (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoate;molecular iodine;N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine;triiodide (CID 158040694) is (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid;methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium;methyl (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoate;molecular iodine;N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine;triiodide.

What is the SMILES notation for (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid;methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium;methyl (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoate;molecular iodine;N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine;triiodide?

The canonical SMILES for (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid;methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium;methyl (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoate;molecular iodine;N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine;triiodide is CC(C)c1nc(CN(C(=O)N[C@H](C(=O)O)C(C)C)C2CC2)cs1.CC(C)c1nc(CNC2CC2)cs1.COC(=O)[C@@H](NC(=O)N(Cc1csc(C(C)C)n1)C1CC1)C(C)C.COC(=O)[N+](=C=O)C(C)C.II.I[I-]I.

What is the InChIKey of (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid;methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium;methyl (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoate;molecular iodine;N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine;triiodide?

The InChIKey is KWMYPXSDXRVKAO-YYTLYQBPSA-N. The full InChI is InChI=1S/C17H27N3O3S.C16H25N3O3S.C10H16N2S.C6H10NO3.I3.I2/c1-10(2)14(16(21)23-5)19-17(22)20(13-6-7-13)8-12-9-24-15(18-12)11(3)4;1-9(2)13(15(20)21)18-16(22)19(12-5-6-12)7-11-8-23-14(17-11)10(3)4;1-7(2)10-12-9(6-13-10)5-11-8-3-4-8;1-5(2)7(4-8)6(9)10-3;1-3-2;1-2/h9-11,13-14H,6-8H2,1-5H3,(H,19,22);8-10,12-13H,5-7H2,1-4H3,(H,18,22)(H,20,21);6-8,11H,3-5H2,1-2H3;5H,1-3H3;;/q;;;+1;-1;/t14-;13-;;;;/m00..../s1.

What are the key properties of (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid;methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium;methyl (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoate;molecular iodine;N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine;triiodide?

(2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid;methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium;methyl (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoate;molecular iodine;N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine;triiodide has a molecular weight of 1667.94 g/mol, XLogP of 9.76, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid;methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium;methyl (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoate;molecular iodine;N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine;triiodide is sourced from PubChem (CID 158040694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).