tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid

C33H45N5O8S2 — CID 87741386

About tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid

tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid (PubChem CID 87741386) has the molecular formula C33H45N5O8S2 and a molecular weight of 703.88 g/mol. Its IUPAC name is tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid
• PubChem CID: 87741386
• Molecular Formula: C33H45N5O8S2
• Molecular Weight: 703.88 g/mol
• Exact Mass: 703.27
• IUPAC Name: tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid
• SMILES: CCOC(=O)Nc1nc(CCc2ccc(NC(N(C(=O)O)C(C)(C)C)N(C(=O)O)C(C)(C)C)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1
• InChI: InChI=1S/C33H45N5O8S2/c1-9-46-29(39)36-27-35-25(26(47-27)20-22-12-17-24(18-13-22)48(8,44)45)19-14-21-10-15-23(16-11-21)34-28(37(30(40)41)32(2,3)4)38(31(42)43)33(5,6)7/h10-13,15-18,28,34H,9,14,19-20H2,1-8H3,(H,40,41)(H,42,43)(H,35,36,39)
• InChIKey: LWRDDWDCZYIELO-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 178.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.88
LogP ≤ 5	6.74
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 tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid?

The IUPAC name of tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid (CID 87741386) is tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid.

What is the SMILES notation for tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid?

The canonical SMILES for tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid is CCOC(=O)Nc1nc(CCc2ccc(NC(N(C(=O)O)C(C)(C)C)N(C(=O)O)C(C)(C)C)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1.

What is the InChIKey of tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid?

The InChIKey is LWRDDWDCZYIELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O8S2/c1-9-46-29(39)36-27-35-25(26(47-27)20-22-12-17-24(18-13-22)48(8,44)45)19-14-21-10-15-23(16-11-21)34-28(37(30(40)41)32(2,3)4)38(31(42)43)33(5,6)7/h10-13,15-18,28,34H,9,14,19-20H2,1-8H3,(H,40,41)(H,42,43)(H,35,36,39).

What are the key properties of tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid?

tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid has a molecular weight of 703.88 g/mol, XLogP of 6.74, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid is sourced from PubChem (CID 87741386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).