(2S)-2-[(diaminomethylideneamino)-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid;ethyl piperazine-1-carboxylate

C32H50N6O6S — CID 68735742

About (2S)-2-[(diaminomethylideneamino)-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid;ethyl piperazine-1-carboxylate

(2S)-2-[(diaminomethylideneamino)-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid;ethyl piperazine-1-carboxylate (PubChem CID 68735742) has the molecular formula C32H50N6O6S and a molecular weight of 646.86 g/mol. Its IUPAC name is (2S)-2-[(diaminomethylideneamino)-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid;ethyl piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (2S)-2-[(diaminomethylideneamino)-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid;ethyl piperazine-1-carboxylate
• PubChem CID: 68735742
• Molecular Formula: C32H50N6O6S
• Molecular Weight: 646.86 g/mol
• Exact Mass: 646.35
• IUPAC Name: (2S)-2-[(diaminomethylideneamino)-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid;ethyl piperazine-1-carboxylate
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)N(N=C(N)N)[C@@H](Cc2ccccc2)C(=O)O)c(C(C)C)c1.CCOC(=O)N1CCNCC1
• InChI: InChI=1S/C25H36N4O4S.C7H14N2O2/c1-15(2)19-13-20(16(3)4)23(21(14-19)17(5)6)34(32,33)29(28-25(26)27)22(24(30)31)12-18-10-8-7-9-11-18;1-2-11-7(10)9-5-3-8-4-6-9/h7-11,13-17,22H,12H2,1-6H3,(H,30,31)(H4,26,27,28);8H,2-6H2,1H3/t22-;/m0./s1
• InChIKey: YWMLEEXPIWBGPQ-FTBISJDPSA-N
• XLogP: 3.98
• TPSA: 180.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.86
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(diaminomethylideneamino)-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid;ethyl piperazine-1-carboxylate?

The IUPAC name of (2S)-2-[(diaminomethylideneamino)-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid;ethyl piperazine-1-carboxylate (CID 68735742) is (2S)-2-[(diaminomethylideneamino)-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid;ethyl piperazine-1-carboxylate.

What is the SMILES notation for (2S)-2-[(diaminomethylideneamino)-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid;ethyl piperazine-1-carboxylate?

The canonical SMILES for (2S)-2-[(diaminomethylideneamino)-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid;ethyl piperazine-1-carboxylate is CC(C)c1cc(C(C)C)c(S(=O)(=O)N(N=C(N)N)[C@@H](Cc2ccccc2)C(=O)O)c(C(C)C)c1.CCOC(=O)N1CCNCC1.

What is the InChIKey of (2S)-2-[(diaminomethylideneamino)-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid;ethyl piperazine-1-carboxylate?

The InChIKey is YWMLEEXPIWBGPQ-FTBISJDPSA-N. The full InChI is InChI=1S/C25H36N4O4S.C7H14N2O2/c1-15(2)19-13-20(16(3)4)23(21(14-19)17(5)6)34(32,33)29(28-25(26)27)22(24(30)31)12-18-10-8-7-9-11-18;1-2-11-7(10)9-5-3-8-4-6-9/h7-11,13-17,22H,12H2,1-6H3,(H,30,31)(H4,26,27,28);8H,2-6H2,1H3/t22-;/m0./s1.

What are the key properties of (2S)-2-[(diaminomethylideneamino)-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid;ethyl piperazine-1-carboxylate?

(2S)-2-[(diaminomethylideneamino)-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid;ethyl piperazine-1-carboxylate has a molecular weight of 646.86 g/mol, XLogP of 3.98, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(diaminomethylideneamino)-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid;ethyl piperazine-1-carboxylate is sourced from PubChem (CID 68735742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).