2-(2-aminoethoxy)ethyl N-[[4-[[2-[3-[[2-[2-(dimethylamino)pentanoylamino]-3-methylpentanoyl]-(ethoxymethyl)amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoyl]amino]carbamate

C46H78N8O9S — CID 123588456

About 2-(2-aminoethoxy)ethyl N-[[4-[[2-[3-[[2-[2-(dimethylamino)pentanoylamino]-3-methylpentanoyl]-(ethoxymethyl)amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoyl]amino]carbamate

2-(2-aminoethoxy)ethyl N-[[4-[[2-[3-[[2-[2-(dimethylamino)pentanoylamino]-3-methylpentanoyl]-(ethoxymethyl)amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoyl]amino]carbamate (PubChem CID 123588456) has the molecular formula C46H78N8O9S and a molecular weight of 919.24 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethyl N-[[4-[[2-[3-[[2-[2-(dimethylamino)pentanoylamino]-3-methylpentanoyl]-(ethoxymethyl)amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoyl]amino]carbamate.

Molecular Properties

• Compound Name: 2-(2-aminoethoxy)ethyl N-[[4-[[2-[3-[[2-[2-(dimethylamino)pentanoylamino]-3-methylpentanoyl]-(ethoxymethyl)amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoyl]amino]carbamate
• PubChem CID: 123588456
• Molecular Formula: C46H78N8O9S
• Molecular Weight: 919.24 g/mol
• Exact Mass: 918.56
• IUPAC Name: 2-(2-aminoethoxy)ethyl N-[[4-[[2-[3-[[2-[2-(dimethylamino)pentanoylamino]-3-methylpentanoyl]-(ethoxymethyl)amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoyl]amino]carbamate
• SMILES: CCCOC(CC(C(C)C)N(COCC)C(=O)C(NC(=O)C(CCC)N(C)C)C(C)CC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)NNC(=O)OCCOCCN)cs1
• InChI: InChI=1S/C46H78N8O9S/c1-11-18-37(53(9)10)43(57)50-40(32(7)13-3)45(58)54(30-60-14-4)38(31(5)6)28-39(62-22-12-2)44-49-36(29-64-44)42(56)48-35(27-34-19-16-15-17-20-34)26-33(8)41(55)51-52-46(59)63-25-24-61-23-21-47/h15-17,19-20,29,31-33,35,37-40H,11-14,18,21-28,30,47H2,1-10H3,(H,48,56)(H,50,57)(H,51,55)(H,52,59)
• InChIKey: OSXVIJQJLOGQRB-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 215.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.24
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethyl N-[[4-[[2-[3-[[2-[2-(dimethylamino)pentanoylamino]-3-methylpentanoyl]-(ethoxymethyl)amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoyl]amino]carbamate?

The IUPAC name of 2-(2-aminoethoxy)ethyl N-[[4-[[2-[3-[[2-[2-(dimethylamino)pentanoylamino]-3-methylpentanoyl]-(ethoxymethyl)amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoyl]amino]carbamate (CID 123588456) is 2-(2-aminoethoxy)ethyl N-[[4-[[2-[3-[[2-[2-(dimethylamino)pentanoylamino]-3-methylpentanoyl]-(ethoxymethyl)amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoyl]amino]carbamate.

What is the SMILES notation for 2-(2-aminoethoxy)ethyl N-[[4-[[2-[3-[[2-[2-(dimethylamino)pentanoylamino]-3-methylpentanoyl]-(ethoxymethyl)amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoyl]amino]carbamate?

The canonical SMILES for 2-(2-aminoethoxy)ethyl N-[[4-[[2-[3-[[2-[2-(dimethylamino)pentanoylamino]-3-methylpentanoyl]-(ethoxymethyl)amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoyl]amino]carbamate is CCCOC(CC(C(C)C)N(COCC)C(=O)C(NC(=O)C(CCC)N(C)C)C(C)CC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)NNC(=O)OCCOCCN)cs1.

What is the InChIKey of 2-(2-aminoethoxy)ethyl N-[[4-[[2-[3-[[2-[2-(dimethylamino)pentanoylamino]-3-methylpentanoyl]-(ethoxymethyl)amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoyl]amino]carbamate?

The InChIKey is OSXVIJQJLOGQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78N8O9S/c1-11-18-37(53(9)10)43(57)50-40(32(7)13-3)45(58)54(30-60-14-4)38(31(5)6)28-39(62-22-12-2)44-49-36(29-64-44)42(56)48-35(27-34-19-16-15-17-20-34)26-33(8)41(55)51-52-46(59)63-25-24-61-23-21-47/h15-17,19-20,29,31-33,35,37-40H,11-14,18,21-28,30,47H2,1-10H3,(H,48,56)(H,50,57)(H,51,55)(H,52,59).

What are the key properties of 2-(2-aminoethoxy)ethyl N-[[4-[[2-[3-[[2-[2-(dimethylamino)pentanoylamino]-3-methylpentanoyl]-(ethoxymethyl)amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoyl]amino]carbamate?

2-(2-aminoethoxy)ethyl N-[[4-[[2-[3-[[2-[2-(dimethylamino)pentanoylamino]-3-methylpentanoyl]-(ethoxymethyl)amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoyl]amino]carbamate has a molecular weight of 919.24 g/mol, XLogP of 5.21, 31 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethoxy)ethyl N-[[4-[[2-[3-[[2-[2-(dimethylamino)pentanoylamino]-3-methylpentanoyl]-(ethoxymethyl)amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoyl]amino]carbamate is sourced from PubChem (CID 123588456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).