(3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide

C29H36N2O4S — CID 11720379

IUPAC(3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide
SMILESCC(C)CNCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@H](O)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H36N2O4S/c1-20(2)17-30-18-21-10-13-27-24(14-21)8-5-9-28(27)31-29(33)16-25(32)19-36(34,35)26-12-11-22-6-3-4-7-23(22)15-26/h3-4,6-7,10-15,20,25,28,30,32H,5,8-9,16-19H2,1-2H3,(H,31,33)/t25-,28+/m0/s1
InChIKeySFLIJPPUOACGSC-LBNVMWSVSA-N
MW508.68 g/mol
LogP4.30
Rot. Bonds10

About (3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide

(3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide (PubChem CID 11720379) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is (3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide
PubChem CID11720379
Molecular FormulaC29H36N2O4S
Molecular Weight508.68 g/mol
Exact Mass508.24
IUPAC Name(3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide
SMILESCC(C)CNCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@H](O)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H36N2O4S/c1-20(2)17-30-18-21-10-13-27-24(14-21)8-5-9-28(27)31-29(33)16-25(32)19-36(34,35)26-12-11-22-6-3-4-7-23(22)15-26/h3-4,6-7,10-15,20,25,28,30,32H,5,8-9,16-19H2,1-2H3,(H,31,33)/t25-,28+/m0/s1
InChIKeySFLIJPPUOACGSC-LBNVMWSVSA-N
XLogP4.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.68
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-hydroxy-N-[(1R)-6-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide
CID 11641035
(3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 11678009
4-naphthalen-2-ylsulfonyl-3-phenyl-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]butanamide
CID 73032171
(2R)-2-hydroxy-3,3-dimethyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 11570254
3-hydroxy-3-(1-naphthalen-2-ylsulfonylcyclopropyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 58646001
3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11444842
(3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide
CID 59792172
2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 69257437
N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
CID 18448541
methyl (2R)-2-naphthalen-2-ylsulfonyl-5-oxo-5-[[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentanoate
CID 11541377
(3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide
CID 11664296
N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 68928983

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide?
The IUPAC name of (3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide (CID 11720379) is (3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide.
What is the SMILES notation for (3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide?
The canonical SMILES for (3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide is CC(C)CNCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@H](O)CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide?
The InChIKey is SFLIJPPUOACGSC-LBNVMWSVSA-N. The full InChI is InChI=1S/C29H36N2O4S/c1-20(2)17-30-18-21-10-13-27-24(14-21)8-5-9-28(27)31-29(33)16-25(32)19-36(34,35)26-12-11-22-6-3-4-7-23(22)15-26/h3-4,6-7,10-15,20,25,28,30,32H,5,8-9,16-19H2,1-2H3,(H,31,33)/t25-,28+/m0/s1.
What are the key properties of (3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide?
(3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide has a molecular weight of 508.68 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide is sourced from PubChem (CID 11720379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).