3-[(2S)-3-[4-(3-aminopropyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide

C28H35N5O3S — CID 11569930

IUPAC3-[(2S)-3-[4-(3-aminopropyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCCN)CC2)c1
InChIInChI=1S/C28H35N5O3S/c29-14-4-6-20-12-15-33(16-13-20)28(34)26(18-21-5-3-9-24(17-21)27(30)31)32-37(35,36)25-11-10-22-7-1-2-8-23(22)19-25/h1-3,5,7-11,17,19-20,26,32H,4,6,12-16,18,29H2,(H3,30,31)/t26-/m0/s1
InChIKeyXZWRXRGAHZNWCO-SANMLTNESA-N
MW521.69 g/mol
LogP2.99
Rot. Bonds10

About 3-[(2S)-3-[4-(3-aminopropyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide

3-[(2S)-3-[4-(3-aminopropyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide (PubChem CID 11569930) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 3-[(2S)-3-[4-(3-aminopropyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2S)-3-[4-(3-aminopropyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
PubChem CID11569930
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC Name3-[(2S)-3-[4-(3-aminopropyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCCN)CC2)c1
InChIInChI=1S/C28H35N5O3S/c29-14-4-6-20-12-15-33(16-13-20)28(34)26(18-21-5-3-9-24(17-21)27(30)31)32-37(35,36)25-11-10-22-7-1-2-8-23(22)19-25/h1-3,5,7-11,17,19-20,26,32H,4,6,12-16,18,29H2,(H3,30,31)/t26-/m0/s1
InChIKeyXZWRXRGAHZNWCO-SANMLTNESA-N
XLogP2.99
TPSA142.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-aminopropyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[(2S)-3-[4-(3-aminopropyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide (CID 11569930) is 3-[(2S)-3-[4-(3-aminopropyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2S)-3-[4-(3-aminopropyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2S)-3-[4-(3-aminopropyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCCN)CC2)c1.
What is the InChIKey of 3-[(2S)-3-[4-(3-aminopropyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
The InChIKey is XZWRXRGAHZNWCO-SANMLTNESA-N. The full InChI is InChI=1S/C28H35N5O3S/c29-14-4-6-20-12-15-33(16-13-20)28(34)26(18-21-5-3-9-24(17-21)27(30)31)32-37(35,36)25-11-10-22-7-1-2-8-23(22)19-25/h1-3,5,7-11,17,19-20,26,32H,4,6,12-16,18,29H2,(H3,30,31)/t26-/m0/s1.
What are the key properties of 3-[(2S)-3-[4-(3-aminopropyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
3-[(2S)-3-[4-(3-aminopropyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide has a molecular weight of 521.69 g/mol, XLogP of 2.99, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[4-(3-aminopropyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 11569930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).