2-[3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]propyl]-1,3-thiazole-4-carboxylic acid;propane;triethyl(hydroxy)-λ4-sulfane

C34H64N4O7S2 — CID 145408495

About 2-[3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]propyl]-1,3-thiazole-4-carboxylic acid;propane;triethyl(hydroxy)-λ4-sulfane

2-[3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]propyl]-1,3-thiazole-4-carboxylic acid;propane;triethyl(hydroxy)-λ4-sulfane (PubChem CID 145408495) has the molecular formula C34H64N4O7S2 and a molecular weight of 705.04 g/mol. Its IUPAC name is 2-[3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]propyl]-1,3-thiazole-4-carboxylic acid;propane;triethyl(hydroxy)-λ4-sulfane.

Molecular Properties

• Compound Name: 2-[3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]propyl]-1,3-thiazole-4-carboxylic acid;propane;triethyl(hydroxy)-λ4-sulfane
• PubChem CID: 145408495
• Molecular Formula: C34H64N4O7S2
• Molecular Weight: 705.04 g/mol
• Exact Mass: 704.42
• IUPAC Name: 2-[3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]propyl]-1,3-thiazole-4-carboxylic acid;propane;triethyl(hydroxy)-λ4-sulfane
• SMILES: CCC.CCCC(=O)OCN(CCCc1nc(C(=O)O)cs1)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC.CCS(O)(CC)CC
• InChI: InChI=1S/C25H40N4O6S.C6H16OS.C3H8/c1-5-10-21(30)35-16-29(14-9-12-20-26-18(15-36-20)25(33)34)24(32)22(17(3)6-2)27-23(31)19-11-7-8-13-28(19)4;1-4-8(7,5-2)6-3;1-3-2/h15,17,19,22H,5-14,16H2,1-4H3,(H,27,31)(H,33,34);7H,4-6H2,1-3H3;3H2,1-2H3
• InChIKey: YRCDGJCVLJUVHQ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 149.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.04
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]propyl]-1,3-thiazole-4-carboxylic acid;propane;triethyl(hydroxy)-λ4-sulfane?

The IUPAC name of 2-[3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]propyl]-1,3-thiazole-4-carboxylic acid;propane;triethyl(hydroxy)-λ4-sulfane (CID 145408495) is 2-[3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]propyl]-1,3-thiazole-4-carboxylic acid;propane;triethyl(hydroxy)-λ4-sulfane.

What is the SMILES notation for 2-[3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]propyl]-1,3-thiazole-4-carboxylic acid;propane;triethyl(hydroxy)-λ4-sulfane?

The canonical SMILES for 2-[3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]propyl]-1,3-thiazole-4-carboxylic acid;propane;triethyl(hydroxy)-λ4-sulfane is CCC.CCCC(=O)OCN(CCCc1nc(C(=O)O)cs1)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC.CCS(O)(CC)CC.

What is the InChIKey of 2-[3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]propyl]-1,3-thiazole-4-carboxylic acid;propane;triethyl(hydroxy)-λ4-sulfane?

The InChIKey is YRCDGJCVLJUVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O6S.C6H16OS.C3H8/c1-5-10-21(30)35-16-29(14-9-12-20-26-18(15-36-20)25(33)34)24(32)22(17(3)6-2)27-23(31)19-11-7-8-13-28(19)4;1-4-8(7,5-2)6-3;1-3-2/h15,17,19,22H,5-14,16H2,1-4H3,(H,27,31)(H,33,34);7H,4-6H2,1-3H3;3H2,1-2H3.

What are the key properties of 2-[3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]propyl]-1,3-thiazole-4-carboxylic acid;propane;triethyl(hydroxy)-λ4-sulfane?

2-[3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]propyl]-1,3-thiazole-4-carboxylic acid;propane;triethyl(hydroxy)-λ4-sulfane has a molecular weight of 705.04 g/mol, XLogP of 6.66, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]propyl]-1,3-thiazole-4-carboxylic acid;propane;triethyl(hydroxy)-λ4-sulfane is sourced from PubChem (CID 145408495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).