(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid

C40H44N2O7 — CID 100950179

IUPAC(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1C(NC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OCCOC(C)C)cc1)c1ccccc1C
InChIInChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45)/t33-,37-,39+/m0/s1
InChIKeyCMTKCIMTAINHTK-CBORMQECSA-N
MW664.80 g/mol
LogP6.58
Rot. Bonds13

About (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 100950179) has the molecular formula C40H44N2O7 and a molecular weight of 664.80 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID100950179
Molecular FormulaC40H44N2O7
Molecular Weight664.80 g/mol
Exact Mass664.31
IUPAC Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1C(NC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OCCOC(C)C)cc1)c1ccccc1C
InChIInChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45)/t33-,37-,39+/m0/s1
InChIKeyCMTKCIMTAINHTK-CBORMQECSA-N
XLogP6.58
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid (CID 100950179) is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1C(NC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OCCOC(C)C)cc1)c1ccccc1C.
What is the InChIKey of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CMTKCIMTAINHTK-CBORMQECSA-N. The full InChI is InChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45)/t33-,37-,39+/m0/s1.
What are the key properties of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 664.80 g/mol, XLogP of 6.58, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 100950179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).