2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate

C30H44N6O5S — CID 70086984

About 2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate

2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate (PubChem CID 70086984) has the molecular formula C30H44N6O5S and a molecular weight of 600.79 g/mol. Its IUPAC name is 2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate.

Molecular Properties

• Compound Name: 2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate
• PubChem CID: 70086984
• Molecular Formula: C30H44N6O5S
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.31
• IUPAC Name: 2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate
• SMILES: CCC(=O)OCCN1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc(C(C)(C)c3ccccc3)c2)CC1
• InChI: InChI=1S/C30H44N6O5S/c1-4-27(37)41-21-20-35-16-18-36(19-17-35)28(38)26(14-9-15-33-29(31)32)34-42(39,40)25-13-8-12-24(22-25)30(2,3)23-10-6-5-7-11-23/h5-8,10-13,22,26,34H,4,9,14-21H2,1-3H3,(H4,31,32,33)
• InChIKey: MMFUKHMDNJIEKN-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 160.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	1.81
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 2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate?

The IUPAC name of 2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate (CID 70086984) is 2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate.

What is the SMILES notation for 2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate?

The canonical SMILES for 2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate is CCC(=O)OCCN1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc(C(C)(C)c3ccccc3)c2)CC1.

What is the InChIKey of 2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate?

The InChIKey is MMFUKHMDNJIEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O5S/c1-4-27(37)41-21-20-35-16-18-36(19-17-35)28(38)26(14-9-15-33-29(31)32)34-42(39,40)25-13-8-12-24(22-25)30(2,3)23-10-6-5-7-11-23/h5-8,10-13,22,26,34H,4,9,14-21H2,1-3H3,(H4,31,32,33).

What are the key properties of 2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate?

2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate has a molecular weight of 600.79 g/mol, XLogP of 1.81, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate is sourced from PubChem (CID 70086984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).