(2R)-2-[[2-[[[(1R)-1-carboxyethyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]propanoic acid

C28H32N2O10S2 — CID 155007288

IUPAC(2R)-2-[[2-[[[(1R)-1-carboxyethyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2CN([C@H](C)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)[C@H](C)C(=O)O)cc1
InChIInChI=1S/C28H32N2O10S2/c1-19(27(31)32)29(41(35,36)25-13-9-23(39-3)10-14-25)17-21-7-5-6-8-22(21)18-30(20(2)28(33)34)42(37,38)26-15-11-24(40-4)12-16-26/h5-16,19-20H,17-18H2,1-4H3,(H,31,32)(H,33,34)/t19-,20-/m1/s1
InChIKeyHTAPIMRLIHBYTM-WOJBJXKFSA-N
MW620.70 g/mol
LogP3.03
Rot. Bonds14

About (2R)-2-[[2-[[[(1R)-1-carboxyethyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]propanoic acid

(2R)-2-[[2-[[[(1R)-1-carboxyethyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]propanoic acid (PubChem CID 155007288) has the molecular formula C28H32N2O10S2 and a molecular weight of 620.70 g/mol. Its IUPAC name is (2R)-2-[[2-[[[(1R)-1-carboxyethyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[[[(1R)-1-carboxyethyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]propanoic acid
PubChem CID155007288
Molecular FormulaC28H32N2O10S2
Molecular Weight620.70 g/mol
Exact Mass620.15
IUPAC Name(2R)-2-[[2-[[[(1R)-1-carboxyethyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2CN([C@H](C)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)[C@H](C)C(=O)O)cc1
InChIInChI=1S/C28H32N2O10S2/c1-19(27(31)32)29(41(35,36)25-13-9-23(39-3)10-14-25)17-21-7-5-6-8-22(21)18-30(20(2)28(33)34)42(37,38)26-15-11-24(40-4)12-16-26/h5-16,19-20H,17-18H2,1-4H3,(H,31,32)(H,33,34)/t19-,20-/m1/s1
InChIKeyHTAPIMRLIHBYTM-WOJBJXKFSA-N
XLogP3.03
TPSA167.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.70
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[[(1R)-1-carboxyethyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2R)-2-[[2-[[[(1R)-1-carboxyethyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]propanoic acid (CID 155007288) is (2R)-2-[[2-[[[(1R)-1-carboxyethyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[[[(1R)-1-carboxyethyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-[[[(1R)-1-carboxyethyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]propanoic acid is COc1ccc(S(=O)(=O)N(Cc2ccccc2CN([C@H](C)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)[C@H](C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[2-[[[(1R)-1-carboxyethyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]propanoic acid?
The InChIKey is HTAPIMRLIHBYTM-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H32N2O10S2/c1-19(27(31)32)29(41(35,36)25-13-9-23(39-3)10-14-25)17-21-7-5-6-8-22(21)18-30(20(2)28(33)34)42(37,38)26-15-11-24(40-4)12-16-26/h5-16,19-20H,17-18H2,1-4H3,(H,31,32)(H,33,34)/t19-,20-/m1/s1.
What are the key properties of (2R)-2-[[2-[[[(1R)-1-carboxyethyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]propanoic acid?
(2R)-2-[[2-[[[(1R)-1-carboxyethyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]propanoic acid has a molecular weight of 620.70 g/mol, XLogP of 3.03, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[[(1R)-1-carboxyethyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 155007288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).