3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxopropyl]benzenecarboximidamide

C30H42N8O4S — CID 11563457

IUPAC3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c1
InChIInChI=1S/C30H42N8O4S/c31-28(32)24-8-4-5-21(19-24)20-26(29(40)38-17-15-37(16-18-38)27(39)13-14-35-30(33)34)36-43(41,42)25-11-9-23(10-12-25)22-6-2-1-3-7-22/h4-5,8-12,19,22,26,36H,1-3,6-7,13-18,20H2,(H3,31,32)(H4,33,34,35)/t26-/m0/s1
InChIKeyVBKUOMYCYPUADB-SANMLTNESA-N
MW610.79 g/mol
LogP1.24
Rot. Bonds11

About 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxopropyl]benzenecarboximidamide

3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxopropyl]benzenecarboximidamide (PubChem CID 11563457) has the molecular formula C30H42N8O4S and a molecular weight of 610.79 g/mol. Its IUPAC name is 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxopropyl]benzenecarboximidamide
PubChem CID11563457
Molecular FormulaC30H42N8O4S
Molecular Weight610.79 g/mol
Exact Mass610.30
IUPAC Name3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c1
InChIInChI=1S/C30H42N8O4S/c31-28(32)24-8-4-5-21(19-24)20-26(29(40)38-17-15-37(16-18-38)27(39)13-14-35-30(33)34)36-43(41,42)25-11-9-23(10-12-25)22-6-2-1-3-7-22/h4-5,8-12,19,22,26,36H,1-3,6-7,13-18,20H2,(H3,31,32)(H4,33,34,35)/t26-/m0/s1
InChIKeyVBKUOMYCYPUADB-SANMLTNESA-N
XLogP1.24
TPSA201.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.79
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxopropyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxopropyl]benzenecarboximidamide (CID 11563457) is 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c1.
What is the InChIKey of 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The InChIKey is VBKUOMYCYPUADB-SANMLTNESA-N. The full InChI is InChI=1S/C30H42N8O4S/c31-28(32)24-8-4-5-21(19-24)20-26(29(40)38-17-15-37(16-18-38)27(39)13-14-35-30(33)34)36-43(41,42)25-11-9-23(10-12-25)22-6-2-1-3-7-22/h4-5,8-12,19,22,26,36H,1-3,6-7,13-18,20H2,(H3,31,32)(H4,33,34,35)/t26-/m0/s1.
What are the key properties of 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxopropyl]benzenecarboximidamide?
3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxopropyl]benzenecarboximidamide has a molecular weight of 610.79 g/mol, XLogP of 1.24, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 11563457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).