(2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid

C32H40N4O7S — CID 56845473

About (2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid

(2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid (PubChem CID 56845473) has the molecular formula C32H40N4O7S and a molecular weight of 624.76 g/mol. Its IUPAC name is (2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid
• PubChem CID: 56845473
• Molecular Formula: C32H40N4O7S
• Molecular Weight: 624.76 g/mol
• Exact Mass: 624.26
• IUPAC Name: (2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid
• SMILES: COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)OC(C)(C)c2ccc(-c3ccccc3)cc2)C(=O)O)c(C)c1C
• InChI: InChI=1S/C32H40N4O7S/c1-20-19-27(42-6)21(2)22(3)28(20)44(40,41)36-30(33)34-18-10-13-26(29(37)38)35-31(39)43-32(4,5)25-16-14-24(15-17-25)23-11-8-7-9-12-23/h7-9,11-12,14-17,19,26H,10,13,18H2,1-6H3,(H,35,39)(H,37,38)(H3,33,34,36)/t26-/m1/s1
• InChIKey: GEZQNQFCUUSBHJ-AREMUKBSSA-N
• XLogP: 4.78
• TPSA: 169.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.76
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 (2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid?

The IUPAC name of (2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid (CID 56845473) is (2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid.

What is the SMILES notation for (2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid?

The canonical SMILES for (2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)OC(C)(C)c2ccc(-c3ccccc3)cc2)C(=O)O)c(C)c1C.

What is the InChIKey of (2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid?

The InChIKey is GEZQNQFCUUSBHJ-AREMUKBSSA-N. The full InChI is InChI=1S/C32H40N4O7S/c1-20-19-27(42-6)21(2)22(3)28(20)44(40,41)36-30(33)34-18-10-13-26(29(37)38)35-31(39)43-32(4,5)25-16-14-24(15-17-25)23-11-8-7-9-12-23/h7-9,11-12,14-17,19,26H,10,13,18H2,1-6H3,(H,35,39)(H,37,38)(H3,33,34,36)/t26-/m1/s1.

What are the key properties of (2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid?

(2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid has a molecular weight of 624.76 g/mol, XLogP of 4.78, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid is sourced from PubChem (CID 56845473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).