2-[3-[hydroxymethyl-[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium

C36H53N5O5S2UVW-2 — CID 59197776

About 2-[3-[hydroxymethyl-[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium

2-[3-[hydroxymethyl-[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium (PubChem CID 59197776) has the molecular formula C36H53N5O5S2UVW-2 and a molecular weight of 1174.81 g/mol. Its IUPAC name is 2-[3-[hydroxymethyl-[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium.

Molecular Properties

• Compound Name: 2-[3-[hydroxymethyl-[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium
• PubChem CID: 59197776
• Molecular Formula: C36H53N5O5S2UVW-2
• Molecular Weight: 1174.81 g/mol
• Exact Mass: 1174.30
• IUPAC Name: 2-[3-[hydroxymethyl-[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium
• SMILES: [3H]c1[c-]cc(CC(CC(C)C(C)=O)NC(=O)c2csc([CH-]CC(C(C)C)N(CO)C(=O)C(NC(=O)C3CCCN3C)C(C)CC)n2)cc1S.[U].[V].[W]
• InChI: InChI=1S/C36H53N5O5S2.U.V.W/c1-8-23(4)33(39-35(45)31-13-10-16-40(31)7)36(46)41(21-42)30(22(2)3)14-15-32-38-29(20-48-32)34(44)37-27(17-24(5)25(6)43)18-26-11-9-12-28(47)19-26;;;/h11-12,15,19-20,22-24,27,30-31,33,42,47H,8,10,13-14,16-18,21H2,1-7H3,(H,37,44)(H,39,45);;;/q-2;;;/i12T
• InChIKey: KIMLFMVJSOEJOE-ZOFUXVSRSA-N
• XLogP: 4.55
• TPSA: 131.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1174.81
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[hydroxymethyl-[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium?

The IUPAC name of 2-[3-[hydroxymethyl-[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium (CID 59197776) is 2-[3-[hydroxymethyl-[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium.

What is the SMILES notation for 2-[3-[hydroxymethyl-[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium?

The canonical SMILES for 2-[3-[hydroxymethyl-[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium is [3H]c1[c-]cc(CC(CC(C)C(C)=O)NC(=O)c2csc([CH-]CC(C(C)C)N(CO)C(=O)C(NC(=O)C3CCCN3C)C(C)CC)n2)cc1S.[U].[V].[W].

What is the InChIKey of 2-[3-[hydroxymethyl-[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium?

The InChIKey is KIMLFMVJSOEJOE-ZOFUXVSRSA-N. The full InChI is InChI=1S/C36H53N5O5S2.U.V.W/c1-8-23(4)33(39-35(45)31-13-10-16-40(31)7)36(46)41(21-42)30(22(2)3)14-15-32-38-29(20-48-32)34(44)37-27(17-24(5)25(6)43)18-26-11-9-12-28(47)19-26;;;/h11-12,15,19-20,22-24,27,30-31,33,42,47H,8,10,13-14,16-18,21H2,1-7H3,(H,37,44)(H,39,45);;;/q-2;;;/i12T;;;.

What are the key properties of 2-[3-[hydroxymethyl-[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium?

2-[3-[hydroxymethyl-[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium has a molecular weight of 1174.81 g/mol, XLogP of 4.55, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[hydroxymethyl-[3-methyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-N-[4-methyl-5-oxo-1-(3-sulfanyl-4-tritiobenzene-5-id-1-yl)hexan-2-yl]-1,3-thiazole-4-carboxamide;tungsten;uranium;vanadium is sourced from PubChem (CID 59197776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).