(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]amino]phenyl]propanoic acid

C35H36N4O7S — CID 135742662

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]amino]phenyl]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]amino]phenyl]propanoic acid (PubChem CID 135742662) has the molecular formula C35H36N4O7S and a molecular weight of 656.76 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]amino]phenyl]propanoic acid
• PubChem CID: 135742662
• Molecular Formula: C35H36N4O7S
• Molecular Weight: 656.76 g/mol
• Exact Mass: 656.23
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]amino]phenyl]propanoic acid
• SMILES: COc1cc(C)c(S(=O)(=O)N=C(N)Nc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)c(C)c1C
• InChI: InChI=1S/C35H36N4O7S/c1-20-17-31(45-4)21(2)22(3)32(20)47(43,44)39-34(36)37-24-15-13-23(14-16-24)18-30(33(40)41)38-35(42)46-19-29-27-11-7-5-9-25(27)26-10-6-8-12-28(26)29/h5-17,29-30H,18-19H2,1-4H3,(H,38,42)(H,40,41)(H3,36,37,39)/t30-/m0/s1
• InChIKey: WGBKYCGAMXBSSF-PMERELPUSA-N
• XLogP: 5.27
• TPSA: 169.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.76
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]amino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]amino]phenyl]propanoic acid (CID 135742662) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]amino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]amino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]amino]phenyl]propanoic acid is COc1cc(C)c(S(=O)(=O)N=C(N)Nc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)c(C)c1C.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]amino]phenyl]propanoic acid?

The InChIKey is WGBKYCGAMXBSSF-PMERELPUSA-N. The full InChI is InChI=1S/C35H36N4O7S/c1-20-17-31(45-4)21(2)22(3)32(20)47(43,44)39-34(36)37-24-15-13-23(14-16-24)18-30(33(40)41)38-35(42)46-19-29-27-11-7-5-9-25(27)26-10-6-8-12-28(26)29/h5-17,29-30H,18-19H2,1-4H3,(H,38,42)(H,40,41)(H3,36,37,39)/t30-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]amino]phenyl]propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]amino]phenyl]propanoic acid has a molecular weight of 656.76 g/mol, XLogP of 5.27, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 135742662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).