3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxo-2-[[4-(pyridin-4-ylmethyl)phenyl]sulfonylamino]propyl]benzenecarboximidamide

C30H38N8O3S — CID 11699903

IUPAC3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxo-2-[[4-(pyridin-4-ylmethyl)phenyl]sulfonylamino]propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(Cc3ccncc3)cc2)C(=O)N2CCC(CCN=C(N)N)CC2)c1
InChIInChI=1S/C30H38N8O3S/c31-28(32)25-3-1-2-24(19-25)20-27(29(39)38-16-11-21(12-17-38)10-15-36-30(33)34)37-42(40,41)26-6-4-22(5-7-26)18-23-8-13-35-14-9-23/h1-9,13-14,19,21,27,37H,10-12,15-18,20H2,(H3,31,32)(H4,33,34,36)/t27-/m0/s1
InChIKeyOPRRBUYXVSMDBX-MHZLTWQESA-N
MW590.75 g/mol
LogP1.75
Rot. Bonds12

About 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxo-2-[[4-(pyridin-4-ylmethyl)phenyl]sulfonylamino]propyl]benzenecarboximidamide

3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxo-2-[[4-(pyridin-4-ylmethyl)phenyl]sulfonylamino]propyl]benzenecarboximidamide (PubChem CID 11699903) has the molecular formula C30H38N8O3S and a molecular weight of 590.75 g/mol. Its IUPAC name is 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxo-2-[[4-(pyridin-4-ylmethyl)phenyl]sulfonylamino]propyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxo-2-[[4-(pyridin-4-ylmethyl)phenyl]sulfonylamino]propyl]benzenecarboximidamide
PubChem CID11699903
Molecular FormulaC30H38N8O3S
Molecular Weight590.75 g/mol
Exact Mass590.28
IUPAC Name3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxo-2-[[4-(pyridin-4-ylmethyl)phenyl]sulfonylamino]propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(Cc3ccncc3)cc2)C(=O)N2CCC(CCN=C(N)N)CC2)c1
InChIInChI=1S/C30H38N8O3S/c31-28(32)25-3-1-2-24(19-25)20-27(29(39)38-16-11-21(12-17-38)10-15-36-30(33)34)37-42(40,41)26-6-4-22(5-7-26)18-23-8-13-35-14-9-23/h1-9,13-14,19,21,27,37H,10-12,15-18,20H2,(H3,31,32)(H4,33,34,36)/t27-/m0/s1
InChIKeyOPRRBUYXVSMDBX-MHZLTWQESA-N
XLogP1.75
TPSA193.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 51.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxo-2-[[4-(pyridin-4-ylmethyl)phenyl]sulfonylamino]propyl]benzenecarboximidamide?
The IUPAC name of 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxo-2-[[4-(pyridin-4-ylmethyl)phenyl]sulfonylamino]propyl]benzenecarboximidamide (CID 11699903) is 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxo-2-[[4-(pyridin-4-ylmethyl)phenyl]sulfonylamino]propyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxo-2-[[4-(pyridin-4-ylmethyl)phenyl]sulfonylamino]propyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxo-2-[[4-(pyridin-4-ylmethyl)phenyl]sulfonylamino]propyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(Cc3ccncc3)cc2)C(=O)N2CCC(CCN=C(N)N)CC2)c1.
What is the InChIKey of 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxo-2-[[4-(pyridin-4-ylmethyl)phenyl]sulfonylamino]propyl]benzenecarboximidamide?
The InChIKey is OPRRBUYXVSMDBX-MHZLTWQESA-N. The full InChI is InChI=1S/C30H38N8O3S/c31-28(32)25-3-1-2-24(19-25)20-27(29(39)38-16-11-21(12-17-38)10-15-36-30(33)34)37-42(40,41)26-6-4-22(5-7-26)18-23-8-13-35-14-9-23/h1-9,13-14,19,21,27,37H,10-12,15-18,20H2,(H3,31,32)(H4,33,34,36)/t27-/m0/s1.
What are the key properties of 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxo-2-[[4-(pyridin-4-ylmethyl)phenyl]sulfonylamino]propyl]benzenecarboximidamide?
3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxo-2-[[4-(pyridin-4-ylmethyl)phenyl]sulfonylamino]propyl]benzenecarboximidamide has a molecular weight of 590.75 g/mol, XLogP of 1.75, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxo-2-[[4-(pyridin-4-ylmethyl)phenyl]sulfonylamino]propyl]benzenecarboximidamide is sourced from PubChem (CID 11699903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).