[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid

C26H29N5O6S — CID 86608469

About [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid

[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid (PubChem CID 86608469) has the molecular formula C26H29N5O6S and a molecular weight of 539.61 g/mol. Its IUPAC name is [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
• PubChem CID: 86608469
• Molecular Formula: C26H29N5O6S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.18
• IUPAC Name: [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
• SMILES: CC(=O)Nc1nc(CCc2ccc(N(C(=O)O)C(C)(C)C)cc2)c(C(=O)NCc2ccc([N+](=O)[O-])cc2)s1
• InChI: InChI=1S/C26H29N5O6S/c1-16(32)28-24-29-21(14-9-17-5-10-19(11-6-17)30(25(34)35)26(2,3)4)22(38-24)23(33)27-15-18-7-12-20(13-8-18)31(36)37/h5-8,10-13H,9,14-15H2,1-4H3,(H,27,33)(H,34,35)(H,28,29,32)
• InChIKey: WWGRVNJIBHSPRY-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 154.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid?

The IUPAC name of [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid (CID 86608469) is [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid.

What is the SMILES notation for [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid?

The canonical SMILES for [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid is CC(=O)Nc1nc(CCc2ccc(N(C(=O)O)C(C)(C)C)cc2)c(C(=O)NCc2ccc([N+](=O)[O-])cc2)s1.

What is the InChIKey of [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid?

The InChIKey is WWGRVNJIBHSPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6S/c1-16(32)28-24-29-21(14-9-17-5-10-19(11-6-17)30(25(34)35)26(2,3)4)22(38-24)23(33)27-15-18-7-12-20(13-8-18)31(36)37/h5-8,10-13H,9,14-15H2,1-4H3,(H,27,33)(H,34,35)(H,28,29,32).

What are the key properties of [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid?

[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid has a molecular weight of 539.61 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid is sourced from PubChem (CID 86608469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).