(2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid

C31H36N4O7S — CID 44593779

About (2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid

(2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid (PubChem CID 44593779) has the molecular formula C31H36N4O7S and a molecular weight of 608.72 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid
• PubChem CID: 44593779
• Molecular Formula: C31H36N4O7S
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.23
• IUPAC Name: (2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid
• SMILES: COc1cc(C)c(S(=O)(=O)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CCCN=C(N)N)C(=O)O)c(C)c1C
• InChI: InChI=1S/C31H36N4O7S/c1-18-16-27(41-4)19(2)20(3)28(18)43(39,40)35(26(29(36)37)14-9-15-34-30(32)33)31(38)42-17-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25/h5-8,10-13,16,25-26H,9,14-15,17H2,1-4H3,(H,36,37)(H4,32,33,34)/t26-/m1/s1
• InChIKey: DBQJWBHUGJYDIF-AREMUKBSSA-N
• XLogP: 4.07
• TPSA: 174.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
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-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid?

The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid (CID 44593779) is (2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid.

What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid?

The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid is COc1cc(C)c(S(=O)(=O)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CCCN=C(N)N)C(=O)O)c(C)c1C.

What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid?

The InChIKey is DBQJWBHUGJYDIF-AREMUKBSSA-N. The full InChI is InChI=1S/C31H36N4O7S/c1-18-16-27(41-4)19(2)20(3)28(18)43(39,40)35(26(29(36)37)14-9-15-34-30(32)33)31(38)42-17-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25/h5-8,10-13,16,25-26H,9,14-15,17H2,1-4H3,(H,36,37)(H4,32,33,34)/t26-/m1/s1.

What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid?

(2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 608.72 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 44593779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).