3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxo-2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]propyl]benzenecarboximidamide

C31H44N8O5S — CID 11563632

IUPAC3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxo-2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c1
InChIInChI=1S/C31H44N8O5S/c1-18-19(2)27(20(3)23-17-31(4,5)44-26(18)23)45(42,43)37-24(16-21-7-6-8-22(15-21)28(32)33)29(41)39-13-11-38(12-14-39)25(40)9-10-36-30(34)35/h6-8,15,24,37H,9-14,16-17H2,1-5H3,(H3,32,33)(H4,34,35,36)/t24-/m0/s1
InChIKeyJDZDOEGGWHUFAN-DEOSSOPVSA-N
MW640.81 g/mol
LogP0.83
Rot. Bonds10

About 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxo-2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]propyl]benzenecarboximidamide

3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxo-2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]propyl]benzenecarboximidamide (PubChem CID 11563632) has the molecular formula C31H44N8O5S and a molecular weight of 640.81 g/mol. Its IUPAC name is 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxo-2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]propyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxo-2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]propyl]benzenecarboximidamide
PubChem CID11563632
Molecular FormulaC31H44N8O5S
Molecular Weight640.81 g/mol
Exact Mass640.32
IUPAC Name3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxo-2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c1
InChIInChI=1S/C31H44N8O5S/c1-18-19(2)27(20(3)23-17-31(4,5)44-26(18)23)45(42,43)37-24(16-21-7-6-8-22(15-21)28(32)33)29(41)39-13-11-38(12-14-39)25(40)9-10-36-30(34)35/h6-8,15,24,37H,9-14,16-17H2,1-5H3,(H3,32,33)(H4,34,35,36)/t24-/m0/s1
InChIKeyJDZDOEGGWHUFAN-DEOSSOPVSA-N
XLogP0.83
TPSA210.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.81
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxo-2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]propyl]benzenecarboximidamide?
The IUPAC name of 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxo-2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]propyl]benzenecarboximidamide (CID 11563632) is 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxo-2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]propyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxo-2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]propyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxo-2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]propyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c1.
What is the InChIKey of 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxo-2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]propyl]benzenecarboximidamide?
The InChIKey is JDZDOEGGWHUFAN-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H44N8O5S/c1-18-19(2)27(20(3)23-17-31(4,5)44-26(18)23)45(42,43)37-24(16-21-7-6-8-22(15-21)28(32)33)29(41)39-13-11-38(12-14-39)25(40)9-10-36-30(34)35/h6-8,15,24,37H,9-14,16-17H2,1-5H3,(H3,32,33)(H4,34,35,36)/t24-/m0/s1.
What are the key properties of 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxo-2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]propyl]benzenecarboximidamide?
3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxo-2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]propyl]benzenecarboximidamide has a molecular weight of 640.81 g/mol, XLogP of 0.83, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-3-oxo-2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]propyl]benzenecarboximidamide is sourced from PubChem (CID 11563632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).