tert-butyl N-[4-[[4-[5-hydroxy-4-methyl-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]phenoxy]carbonylamino]butyl]carbamate

C51H85N7O9S — CID 123535700

About tert-butyl N-[4-[[4-[5-hydroxy-4-methyl-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]phenoxy]carbonylamino]butyl]carbamate

tert-butyl N-[4-[[4-[5-hydroxy-4-methyl-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]phenoxy]carbonylamino]butyl]carbamate (PubChem CID 123535700) has the molecular formula C51H85N7O9S and a molecular weight of 972.35 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[5-hydroxy-4-methyl-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]phenoxy]carbonylamino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[5-hydroxy-4-methyl-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]phenoxy]carbonylamino]butyl]carbamate
• PubChem CID: 123535700
• Molecular Formula: C51H85N7O9S
• Molecular Weight: 972.35 g/mol
• Exact Mass: 971.61
• IUPAC Name: tert-butyl N-[4-[[4-[5-hydroxy-4-methyl-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]phenoxy]carbonylamino]butyl]carbamate
• SMILES: CCCOC(CC(C(C)C)N(CCC)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC)c1nc(C(=O)NC(Cc2ccc(OC(=O)NCCCCNC(=O)OC(C)(C)C)cc2)CC(C)CO)cs1
• InChI: InChI=1S/C51H85N7O9S/c1-12-26-58(48(62)44(36(7)14-3)56-46(61)41-19-15-18-27-57(41)11)42(34(4)5)31-43(65-28-13-2)47-55-40(33-68-47)45(60)54-38(29-35(6)32-59)30-37-20-22-39(23-21-37)66-49(63)52-24-16-17-25-53-50(64)67-51(8,9)10/h20-23,33-36,38,41-44,59H,12-19,24-32H2,1-11H3,(H,52,63)(H,53,64)(H,54,60)(H,56,61)
• InChIKey: WUONHJZYABXNBO-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 200.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.35
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[5-hydroxy-4-methyl-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]phenoxy]carbonylamino]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[5-hydroxy-4-methyl-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]phenoxy]carbonylamino]butyl]carbamate (CID 123535700) is tert-butyl N-[4-[[4-[5-hydroxy-4-methyl-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]phenoxy]carbonylamino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[5-hydroxy-4-methyl-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]phenoxy]carbonylamino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[5-hydroxy-4-methyl-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]phenoxy]carbonylamino]butyl]carbamate is CCCOC(CC(C(C)C)N(CCC)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC)c1nc(C(=O)NC(Cc2ccc(OC(=O)NCCCCNC(=O)OC(C)(C)C)cc2)CC(C)CO)cs1.

What is the InChIKey of tert-butyl N-[4-[[4-[5-hydroxy-4-methyl-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]phenoxy]carbonylamino]butyl]carbamate?

The InChIKey is WUONHJZYABXNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H85N7O9S/c1-12-26-58(48(62)44(36(7)14-3)56-46(61)41-19-15-18-27-57(41)11)42(34(4)5)31-43(65-28-13-2)47-55-40(33-68-47)45(60)54-38(29-35(6)32-59)30-37-20-22-39(23-21-37)66-49(63)52-24-16-17-25-53-50(64)67-51(8,9)10/h20-23,33-36,38,41-44,59H,12-19,24-32H2,1-11H3,(H,52,63)(H,53,64)(H,54,60)(H,56,61).

What are the key properties of tert-butyl N-[4-[[4-[5-hydroxy-4-methyl-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]phenoxy]carbonylamino]butyl]carbamate?

tert-butyl N-[4-[[4-[5-hydroxy-4-methyl-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]phenoxy]carbonylamino]butyl]carbamate has a molecular weight of 972.35 g/mol, XLogP of 8.03, 28 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[5-hydroxy-4-methyl-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]phenoxy]carbonylamino]butyl]carbamate is sourced from PubChem (CID 123535700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).