(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide

C26H31N3O3S — CID 11754250

IUPAC(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide
SMILESCN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIInChI=1S/C26H31N3O3S/c1-29(23-8-4-5-9-23)26(30)25(16-19-10-12-20(18-27)13-11-19)28-33(31,32)24-15-14-21-6-2-3-7-22(21)17-24/h2-3,6-7,10-15,17,23,25,28H,4-5,8-9,16,18,27H2,1H3/t25-/m0/s1
InChIKeyIECQKBVHIONTKP-VWLOTQADSA-N
MW465.62 g/mol
LogP3.59
Rot. Bonds8

About (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide

(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide (PubChem CID 11754250) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide
PubChem CID11754250
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide
SMILESCN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIInChI=1S/C26H31N3O3S/c1-29(23-8-4-5-9-23)26(30)25(16-19-10-12-20(18-27)13-11-19)28-33(31,32)24-15-14-21-6-2-3-7-22(21)17-24/h2-3,6-7,10-15,17,23,25,28H,4-5,8-9,16,18,27H2,1H3/t25-/m0/s1
InChIKeyIECQKBVHIONTKP-VWLOTQADSA-N
XLogP3.59
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide?
The IUPAC name of (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide (CID 11754250) is (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide.
What is the SMILES notation for (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide?
The canonical SMILES for (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide is CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1.
What is the InChIKey of (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide?
The InChIKey is IECQKBVHIONTKP-VWLOTQADSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-29(23-8-4-5-9-23)26(30)25(16-19-10-12-20(18-27)13-11-19)28-33(31,32)24-15-14-21-6-2-3-7-22(21)17-24/h2-3,6-7,10-15,17,23,25,28H,4-5,8-9,16,18,27H2,1H3/t25-/m0/s1.
What are the key properties of (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide?
(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide has a molecular weight of 465.62 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide is sourced from PubChem (CID 11754250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).