2-[2-[2-[2-[6-(5-oxo-2H-pyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoyl]amino]carbamate

C52H83N7O11S — CID 123870173

About 2-[2-[2-[2-[6-(5-oxo-2H-pyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoyl]amino]carbamate

2-[2-[2-[2-[6-(5-oxo-2H-pyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoyl]amino]carbamate (PubChem CID 123870173) has the molecular formula C52H83N7O11S and a molecular weight of 1014.34 g/mol. Its IUPAC name is 2-[2-[2-[2-[6-(5-oxo-2H-pyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoyl]amino]carbamate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[6-(5-oxo-2H-pyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoyl]amino]carbamate
• PubChem CID: 123870173
• Molecular Formula: C52H83N7O11S
• Molecular Weight: 1014.34 g/mol
• Exact Mass: 1013.59
• IUPAC Name: 2-[2-[2-[2-[6-(5-oxo-2H-pyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoyl]amino]carbamate
• SMILES: CCCCC(=O)N(CCC)C(CC(OCCC)c1nc(C(=O)NC(CCC(=O)NNC(=O)OCCOCCOCCOCCNC(=O)CCCCCN2CC=CC2=O)Cc2ccc(C)cc2)cs1)C(C)C
• InChI: InChI=1S/C52H83N7O11S/c1-7-10-16-49(63)59(25-8-2)44(39(4)5)37-45(69-28-9-3)51-55-43(38-71-51)50(64)54-42(36-41-20-18-40(6)19-21-41)22-23-47(61)56-57-52(65)70-35-34-68-33-32-67-31-30-66-29-24-53-46(60)15-12-11-13-26-58-27-14-17-48(58)62/h14,17-21,38-39,42,44-45H,7-13,15-16,22-37H2,1-6H3,(H,53,60)(H,54,64)(H,56,61)(H,57,65)
• InChIKey: PAHRFVKSJCOXBV-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 216.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.34
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[6-(5-oxo-2H-pyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoyl]amino]carbamate?

The IUPAC name of 2-[2-[2-[2-[6-(5-oxo-2H-pyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoyl]amino]carbamate (CID 123870173) is 2-[2-[2-[2-[6-(5-oxo-2H-pyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoyl]amino]carbamate.

What is the SMILES notation for 2-[2-[2-[2-[6-(5-oxo-2H-pyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoyl]amino]carbamate?

The canonical SMILES for 2-[2-[2-[2-[6-(5-oxo-2H-pyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoyl]amino]carbamate is CCCCC(=O)N(CCC)C(CC(OCCC)c1nc(C(=O)NC(CCC(=O)NNC(=O)OCCOCCOCCOCCNC(=O)CCCCCN2CC=CC2=O)Cc2ccc(C)cc2)cs1)C(C)C.

What is the InChIKey of 2-[2-[2-[2-[6-(5-oxo-2H-pyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoyl]amino]carbamate?

The InChIKey is PAHRFVKSJCOXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H83N7O11S/c1-7-10-16-49(63)59(25-8-2)44(39(4)5)37-45(69-28-9-3)51-55-43(38-71-51)50(64)54-42(36-41-20-18-40(6)19-21-41)22-23-47(61)56-57-52(65)70-35-34-68-33-32-67-31-30-66-29-24-53-46(60)15-12-11-13-26-58-27-14-17-48(58)62/h14,17-21,38-39,42,44-45H,7-13,15-16,22-37H2,1-6H3,(H,53,60)(H,54,64)(H,56,61)(H,57,65).

What are the key properties of 2-[2-[2-[2-[6-(5-oxo-2H-pyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoyl]amino]carbamate?

2-[2-[2-[2-[6-(5-oxo-2H-pyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoyl]amino]carbamate has a molecular weight of 1014.34 g/mol, XLogP of 6.77, 38 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[6-(5-oxo-2H-pyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoyl]amino]carbamate is sourced from PubChem (CID 123870173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).