(2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C40H39N3O6S — CID 102168128

IUPAC(2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1CN(S(=O)(=O)c1cccc3c(N(C)C)cccc13)C2
InChIInChI=1S/C40H39N3O6S/c1-24-19-26(20-36(39(44)45)41-40(46)49-23-35-29-13-7-5-11-27(29)28-12-6-8-14-30(28)35)25(2)34-22-43(21-33(24)34)50(47,48)38-18-10-15-31-32(38)16-9-17-37(31)42(3)4/h5-19,35-36H,20-23H2,1-4H3,(H,41,46)(H,44,45)/t36-/m1/s1
InChIKeyQCZSFJLYXNDXJJ-PSXMRANNSA-N
MW689.83 g/mol
LogP6.76
Rot. Bonds9

About (2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 102168128) has the molecular formula C40H39N3O6S and a molecular weight of 689.83 g/mol. Its IUPAC name is (2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID102168128
Molecular FormulaC40H39N3O6S
Molecular Weight689.83 g/mol
Exact Mass689.26
IUPAC Name(2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1CN(S(=O)(=O)c1cccc3c(N(C)C)cccc13)C2
InChIInChI=1S/C40H39N3O6S/c1-24-19-26(20-36(39(44)45)41-40(46)49-23-35-29-13-7-5-11-27(29)28-12-6-8-14-30(28)35)25(2)34-22-43(21-33(24)34)50(47,48)38-18-10-15-31-32(38)16-9-17-37(31)42(3)4/h5-19,35-36H,20-23H2,1-4H3,(H,41,46)(H,44,45)/t36-/m1/s1
InChIKeyQCZSFJLYXNDXJJ-PSXMRANNSA-N
XLogP6.76
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.83
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

methyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 102168118
3-[2-(dimethylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882591
(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 73013289
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid
CID 175525210
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid
CID 103668029
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 171702916
3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882869
3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881858
3-[5-(dimethylamino)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882961
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid
CID 170882122
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid
CID 170882455

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 102168128) is (2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is Cc1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1CN(S(=O)(=O)c1cccc3c(N(C)C)cccc13)C2.
What is the InChIKey of (2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is QCZSFJLYXNDXJJ-PSXMRANNSA-N. The full InChI is InChI=1S/C40H39N3O6S/c1-24-19-26(20-36(39(44)45)41-40(46)49-23-35-29-13-7-5-11-27(29)28-12-6-8-14-30(28)35)25(2)34-22-43(21-33(24)34)50(47,48)38-18-10-15-31-32(38)16-9-17-37(31)42(3)4/h5-19,35-36H,20-23H2,1-4H3,(H,41,46)(H,44,45)/t36-/m1/s1.
What are the key properties of (2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 689.83 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 102168128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).