[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-tert-butylcarbamic acid

C28H39N5O6S2 — CID 57363058

About [(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-tert-butylcarbamic acid

[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-tert-butylcarbamic acid (PubChem CID 57363058) has the molecular formula C28H39N5O6S2 and a molecular weight of 605.78 g/mol. Its IUPAC name is [(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-tert-butylcarbamic acid
• PubChem CID: 57363058
• Molecular Formula: C28H39N5O6S2
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.23
• IUPAC Name: [(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-tert-butylcarbamic acid
• SMILES: COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](C(O)c2nc3ccccc3s2)N(C(=O)O)C(C)(C)C)c(C)c1C
• InChI: InChI=1S/C28H39N5O6S2/c1-16-15-21(39-7)17(2)18(3)24(16)41(37,38)32-26(29)30-14-10-12-20(33(27(35)36)28(4,5)6)23(34)25-31-19-11-8-9-13-22(19)40-25/h8-9,11,13,15,20,23,34H,10,12,14H2,1-7H3,(H,35,36)(H3,29,30,32)/t20-,23?/m0/s1
• InChIKey: RJMAQMAAIZPKRM-AJZOCDQUSA-N
• XLogP: 4.48
• TPSA: 167.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-tert-butylcarbamic acid?

The IUPAC name of [(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-tert-butylcarbamic acid (CID 57363058) is [(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-tert-butylcarbamic acid.

What is the SMILES notation for [(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-tert-butylcarbamic acid?

The canonical SMILES for [(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-tert-butylcarbamic acid is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](C(O)c2nc3ccccc3s2)N(C(=O)O)C(C)(C)C)c(C)c1C.

What is the InChIKey of [(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-tert-butylcarbamic acid?

The InChIKey is RJMAQMAAIZPKRM-AJZOCDQUSA-N. The full InChI is InChI=1S/C28H39N5O6S2/c1-16-15-21(39-7)17(2)18(3)24(16)41(37,38)32-26(29)30-14-10-12-20(33(27(35)36)28(4,5)6)23(34)25-31-19-11-8-9-13-22(19)40-25/h8-9,11,13,15,20,23,34H,10,12,14H2,1-7H3,(H,35,36)(H3,29,30,32)/t20-,23?/m0/s1.

What are the key properties of [(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-tert-butylcarbamic acid?

[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-tert-butylcarbamic acid has a molecular weight of 605.78 g/mol, XLogP of 4.48, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 57363058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).