(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide

C28H36N4O3S — CID 10006490

IUPAC(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(CN)cc3)C(=O)N(C)C3CCCC3)cccc12
InChIInChI=1S/C28H36N4O3S/c1-31(2)26-12-6-11-24-23(26)10-7-13-27(24)36(34,35)30-25(18-20-14-16-21(19-29)17-15-20)28(33)32(3)22-8-4-5-9-22/h6-7,10-17,22,25,30H,4-5,8-9,18-19,29H2,1-3H3/t25-/m0/s1
InChIKeyDVKCHTQFYTXMIO-VWLOTQADSA-N
MW508.69 g/mol
LogP3.66
Rot. Bonds9

About (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide

(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide (PubChem CID 10006490) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide
PubChem CID10006490
Molecular FormulaC28H36N4O3S
Molecular Weight508.69 g/mol
Exact Mass508.25
IUPAC Name(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(CN)cc3)C(=O)N(C)C3CCCC3)cccc12
InChIInChI=1S/C28H36N4O3S/c1-31(2)26-12-6-11-24-23(26)10-7-13-27(24)36(34,35)30-25(18-20-14-16-21(19-29)17-15-20)28(33)32(3)22-8-4-5-9-22/h6-7,10-17,22,25,30H,4-5,8-9,18-19,29H2,1-3H3/t25-/m0/s1
InChIKeyDVKCHTQFYTXMIO-VWLOTQADSA-N
XLogP3.66
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate
CID 91872634
methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 3720343
cyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 14048500
methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 25041921
cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid
CID 71308737
methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
CID 142152400
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 133126825
5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide
CID 54562643
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
CID 3860107
(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid
CID 57339772
(2S)-3-(4-cyanophenyl)-N-cyclopentyl-N-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]propanamide
CID 142626954

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide?
The IUPAC name of (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide (CID 10006490) is (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide.
What is the SMILES notation for (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide?
The canonical SMILES for (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide is CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(CN)cc3)C(=O)N(C)C3CCCC3)cccc12.
What is the InChIKey of (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide?
The InChIKey is DVKCHTQFYTXMIO-VWLOTQADSA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-31(2)26-12-6-11-24-23(26)10-7-13-27(24)36(34,35)30-25(18-20-14-16-21(19-29)17-15-20)28(33)32(3)22-8-4-5-9-22/h6-7,10-17,22,25,30H,4-5,8-9,18-19,29H2,1-3H3/t25-/m0/s1.
What are the key properties of (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide?
(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide has a molecular weight of 508.69 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide is sourced from PubChem (CID 10006490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).