[[4-[2-[2-acetamido-5-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid

C34H52N8O7S — CID 87760575

About [[4-[2-[2-acetamido-5-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid

[[4-[2-[2-acetamido-5-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid (PubChem CID 87760575) has the molecular formula C34H52N8O7S and a molecular weight of 716.91 g/mol. Its IUPAC name is [[4-[2-[2-acetamido-5-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [[4-[2-[2-acetamido-5-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
• PubChem CID: 87760575
• Molecular Formula: C34H52N8O7S
• Molecular Weight: 716.91 g/mol
• Exact Mass: 716.37
• IUPAC Name: [[4-[2-[2-acetamido-5-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
• SMILES: CC(=O)Nc1nc(CCc2ccc(NC(N(C(=O)O)C(C)(C)C)N(C(=O)O)C(C)(C)C)cc2)c(CN2CCN(C(=O)N3CCOCC3)CC2)s1
• InChI: InChI=1S/C34H52N8O7S/c1-23(43)35-28-37-26(27(50-28)22-38-14-16-39(17-15-38)30(44)40-18-20-49-21-19-40)13-10-24-8-11-25(12-9-24)36-29(41(31(45)46)33(2,3)4)42(32(47)48)34(5,6)7/h8-9,11-12,29,36H,10,13-22H2,1-7H3,(H,45,46)(H,47,48)(H,35,37,43)
• InChIKey: FUDWNURPIOYIHK-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 171.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.91
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
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 [[4-[2-[2-acetamido-5-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?

The IUPAC name of [[4-[2-[2-acetamido-5-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid (CID 87760575) is [[4-[2-[2-acetamido-5-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid.

What is the SMILES notation for [[4-[2-[2-acetamido-5-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?

The canonical SMILES for [[4-[2-[2-acetamido-5-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid is CC(=O)Nc1nc(CCc2ccc(NC(N(C(=O)O)C(C)(C)C)N(C(=O)O)C(C)(C)C)cc2)c(CN2CCN(C(=O)N3CCOCC3)CC2)s1.

What is the InChIKey of [[4-[2-[2-acetamido-5-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?

The InChIKey is FUDWNURPIOYIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N8O7S/c1-23(43)35-28-37-26(27(50-28)22-38-14-16-39(17-15-38)30(44)40-18-20-49-21-19-40)13-10-24-8-11-25(12-9-24)36-29(41(31(45)46)33(2,3)4)42(32(47)48)34(5,6)7/h8-9,11-12,29,36H,10,13-22H2,1-7H3,(H,45,46)(H,47,48)(H,35,37,43).

What are the key properties of [[4-[2-[2-acetamido-5-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?

[[4-[2-[2-acetamido-5-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid has a molecular weight of 716.91 g/mol, XLogP of 4.71, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[2-[2-acetamido-5-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid is sourced from PubChem (CID 87760575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).