4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide

C36H54N8O4S — CID 11607226

IUPAC4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide
SMILES[H]/N=C(/N)c1cccc(C[C@H](NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCC(C(=O)N3CCN(/C(N)=N/[H])CC3)CC2)c1
InChIInChI=1S/C36H54N8O4S/c1-22(2)28-20-29(23(3)4)32(30(21-28)24(5)6)49(47,48)41-31(19-25-8-7-9-27(18-25)33(37)38)35(46)42-12-10-26(11-13-42)34(45)43-14-16-44(17-15-43)36(39)40/h7-9,18,20-24,26,31,41H,10-17,19H2,1-6H3,(H3,37,38)(H3,39,40)/t31-/m0/s1
InChIKeyLDACGTLLLPNRSB-HKBQPEDESA-N
MW694.95 g/mol
LogP3.51
Rot. Bonds11

About 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide

4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide (PubChem CID 11607226) has the molecular formula C36H54N8O4S and a molecular weight of 694.95 g/mol. Its IUPAC name is 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide
PubChem CID11607226
Molecular FormulaC36H54N8O4S
Molecular Weight694.95 g/mol
Exact Mass694.40
IUPAC Name4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide
SMILES[H]/N=C(/N)c1cccc(C[C@H](NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCC(C(=O)N3CCN(/C(N)=N/[H])CC3)CC2)c1
InChIInChI=1S/C36H54N8O4S/c1-22(2)28-20-29(23(3)4)32(30(21-28)24(5)6)49(47,48)41-31(19-25-8-7-9-27(18-25)33(37)38)35(46)42-12-10-26(11-13-42)34(45)43-14-16-44(17-15-43)36(39)40/h7-9,18,20-24,26,31,41H,10-17,19H2,1-6H3,(H3,37,38)(H3,39,40)/t31-/m0/s1
InChIKeyLDACGTLLLPNRSB-HKBQPEDESA-N
XLogP3.51
TPSA189.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.95
LogP ≤ 53.51
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 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide
CID 100942192
1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 4713415
1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide
CID 100942200
ethyl 4-[(2R)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 165360243
3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10005347
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 10648867
3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 4713358
3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
CID 4713371
3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide
CID 11656797
3-[(2R)-3-(4-formylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10624997
3-[(2R)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 130388776
ethyl 4-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 136635872

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide (CID 11607226) is 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide is [H]/N=C(/N)c1cccc(C[C@H](NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCC(C(=O)N3CCN(/C(N)=N/[H])CC3)CC2)c1.
What is the InChIKey of 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide?
The InChIKey is LDACGTLLLPNRSB-HKBQPEDESA-N. The full InChI is InChI=1S/C36H54N8O4S/c1-22(2)28-20-29(23(3)4)32(30(21-28)24(5)6)49(47,48)41-31(19-25-8-7-9-27(18-25)33(37)38)35(46)42-12-10-26(11-13-42)34(45)43-14-16-44(17-15-43)36(39)40/h7-9,18,20-24,26,31,41H,10-17,19H2,1-6H3,(H3,37,38)(H3,39,40)/t31-/m0/s1.
What are the key properties of 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide?
4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide has a molecular weight of 694.95 g/mol, XLogP of 3.51, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide is sourced from PubChem (CID 11607226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).