(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid

C29H37N7O5S — CID 53340771

IUPAC(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1
InChIInChI=1S/C29H37N7O5S/c1-18-26(31-17-25(29(37)38)35-42(39,40)23-9-7-22(41-3)8-10-23)32-19(2)33-28(18)36-15-12-20(13-16-36)24-11-6-21-5-4-14-30-27(21)34-24/h6-11,20,25,35H,4-5,12-17H2,1-3H3,(H,30,34)(H,37,38)(H,31,32,33)/t25-/m0/s1
InChIKeyCXHCNOMGODVIKB-VWLOTQADSA-N
MW595.73 g/mol
LogP3.08
Rot. Bonds10

About (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid

(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid (PubChem CID 53340771) has the molecular formula C29H37N7O5S and a molecular weight of 595.73 g/mol. Its IUPAC name is (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
PubChem CID53340771
Molecular FormulaC29H37N7O5S
Molecular Weight595.73 g/mol
Exact Mass595.26
IUPAC Name(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1
InChIInChI=1S/C29H37N7O5S/c1-18-26(31-17-25(29(37)38)35-42(39,40)23-9-7-22(41-3)8-10-23)32-19(2)33-28(18)36-15-12-20(13-16-36)24-11-6-21-5-4-14-30-27(21)34-24/h6-11,20,25,35H,4-5,12-17H2,1-3H3,(H,30,34)(H,37,38)(H,31,32,33)/t25-/m0/s1
InChIKeyCXHCNOMGODVIKB-VWLOTQADSA-N
XLogP3.08
TPSA158.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.73
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid with MolForge

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Related Compounds

2-[[3-[1-[[6-(3-Methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid
CID 70976962
N-[4-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 40776913
methyl (2S)-3-methyl-2-[[2-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanoate
CID 58797318
methyl (2S)-3-methyl-2-[[2-[[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58808979
(2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809017
methyl (2S)-3-methyl-2-[[2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809272
methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809709
N-cyclohexyl-6-fluoro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 59993361
N-[(2,4-difluorophenyl)methyl]-6-(4-methoxyphenyl)sulfonyl-2-(4-piperidin-1-ylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 140023961
N-[[1-[4-(dimethylamino)quinazolin-2-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 158339800
tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 160333645
N-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 162022205

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid (CID 53340771) is (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid is COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid?
The InChIKey is CXHCNOMGODVIKB-VWLOTQADSA-N. The full InChI is InChI=1S/C29H37N7O5S/c1-18-26(31-17-25(29(37)38)35-42(39,40)23-9-7-22(41-3)8-10-23)32-19(2)33-28(18)36-15-12-20(13-16-36)24-11-6-21-5-4-14-30-27(21)34-24/h6-11,20,25,35H,4-5,12-17H2,1-3H3,(H,30,34)(H,37,38)(H,31,32,33)/t25-/m0/s1.
What are the key properties of (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid has a molecular weight of 595.73 g/mol, XLogP of 3.08, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 53340771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).