2-[2-(heptanoylamino)ethoxy]ethyl N-[[3-[[2-[1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate

C49H78N8O9S — CID 123778276

About 2-[2-(heptanoylamino)ethoxy]ethyl N-[[3-[[2-[1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate

2-[2-(heptanoylamino)ethoxy]ethyl N-[[3-[[2-[1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate (PubChem CID 123778276) has the molecular formula C49H78N8O9S and a molecular weight of 955.28 g/mol. Its IUPAC name is 2-[2-(heptanoylamino)ethoxy]ethyl N-[[3-[[2-[1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate.

Molecular Properties

• Compound Name: 2-[2-(heptanoylamino)ethoxy]ethyl N-[[3-[[2-[1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate
• PubChem CID: 123778276
• Molecular Formula: C49H78N8O9S
• Molecular Weight: 955.28 g/mol
• Exact Mass: 954.56
• IUPAC Name: 2-[2-(heptanoylamino)ethoxy]ethyl N-[[3-[[2-[1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate
• SMILES: CCCCCCC(=O)NCCOCCOC(=O)NNC(=O)C1CC(NC(=O)c2csc(C(O)CC(C(C)C)N(CCC)C(=O)C(NC(=O)C3CCCCN3C)C(C)CC)n2)Cc2ccccc21
• InChI: InChI=1S/C49H78N8O9S/c1-8-11-12-13-21-42(59)50-22-25-65-26-27-66-49(64)55-54-44(60)37-29-35(28-34-18-14-15-19-36(34)37)51-45(61)38-31-67-47(52-38)41(58)30-40(32(4)5)57(23-9-2)48(63)43(33(6)10-3)53-46(62)39-20-16-17-24-56(39)7/h14-15,18-19,31-33,35,37,39-41,43,58H,8-13,16-17,20-30H2,1-7H3,(H,50,59)(H,51,61)(H,53,62)(H,54,60)(H,55,64)
• InChIKey: PHHBVLKNEQDEHI-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 220.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	955.28
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-(heptanoylamino)ethoxy]ethyl N-[[3-[[2-[1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate?

The IUPAC name of 2-[2-(heptanoylamino)ethoxy]ethyl N-[[3-[[2-[1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate (CID 123778276) is 2-[2-(heptanoylamino)ethoxy]ethyl N-[[3-[[2-[1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate.

What is the SMILES notation for 2-[2-(heptanoylamino)ethoxy]ethyl N-[[3-[[2-[1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate?

The canonical SMILES for 2-[2-(heptanoylamino)ethoxy]ethyl N-[[3-[[2-[1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate is CCCCCCC(=O)NCCOCCOC(=O)NNC(=O)C1CC(NC(=O)c2csc(C(O)CC(C(C)C)N(CCC)C(=O)C(NC(=O)C3CCCCN3C)C(C)CC)n2)Cc2ccccc21.

What is the InChIKey of 2-[2-(heptanoylamino)ethoxy]ethyl N-[[3-[[2-[1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate?

The InChIKey is PHHBVLKNEQDEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H78N8O9S/c1-8-11-12-13-21-42(59)50-22-25-65-26-27-66-49(64)55-54-44(60)37-29-35(28-34-18-14-15-19-36(34)37)51-45(61)38-31-67-47(52-38)41(58)30-40(32(4)5)57(23-9-2)48(63)43(33(6)10-3)53-46(62)39-20-16-17-24-56(39)7/h14-15,18-19,31-33,35,37,39-41,43,58H,8-13,16-17,20-30H2,1-7H3,(H,50,59)(H,51,61)(H,53,62)(H,54,60)(H,55,64).

What are the key properties of 2-[2-(heptanoylamino)ethoxy]ethyl N-[[3-[[2-[1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate?

2-[2-(heptanoylamino)ethoxy]ethyl N-[[3-[[2-[1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate has a molecular weight of 955.28 g/mol, XLogP of 5.53, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(heptanoylamino)ethoxy]ethyl N-[[3-[[2-[1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate is sourced from PubChem (CID 123778276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).