2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid

C26H35Cl2N3O3 — CID 71293711

IUPAC2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid
SMILESC[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@]1(CC(=O)O)C(=O)N[C@H]1CCN(CC2=CCCCC2)C1
InChIInChI=1S/C26H35Cl2N3O3/c1-18-13-31(16-21-22(27)8-5-9-23(21)28)17-26(18,12-24(32)33)25(34)29-20-10-11-30(15-20)14-19-6-3-2-4-7-19/h5-6,8-9,18,20H,2-4,7,10-17H2,1H3,(H,29,34)(H,32,33)/t18-,20-,26-/m0/s1
InChIKeyOYZBJRPMFFOVPU-GCOVDLRRSA-N
MW508.49 g/mol
LogP4.60
Rot. Bonds8

About 2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid

2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid (PubChem CID 71293711) has the molecular formula C26H35Cl2N3O3 and a molecular weight of 508.49 g/mol. Its IUPAC name is 2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid
PubChem CID71293711
Molecular FormulaC26H35Cl2N3O3
Molecular Weight508.49 g/mol
Exact Mass507.21
IUPAC Name2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid
SMILESC[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@]1(CC(=O)O)C(=O)N[C@H]1CCN(CC2=CCCCC2)C1
InChIInChI=1S/C26H35Cl2N3O3/c1-18-13-31(16-21-22(27)8-5-9-23(21)28)17-26(18,12-24(32)33)25(34)29-20-10-11-30(15-20)14-19-6-3-2-4-7-19/h5-6,8-9,18,20H,2-4,7,10-17H2,1H3,(H,29,34)(H,32,33)/t18-,20-,26-/m0/s1
InChIKeyOYZBJRPMFFOVPU-GCOVDLRRSA-N
XLogP4.60
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid (CID 71293711) is 2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid is C[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@]1(CC(=O)O)C(=O)N[C@H]1CCN(CC2=CCCCC2)C1.
What is the InChIKey of 2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid?
The InChIKey is OYZBJRPMFFOVPU-GCOVDLRRSA-N. The full InChI is InChI=1S/C26H35Cl2N3O3/c1-18-13-31(16-21-22(27)8-5-9-23(21)28)17-26(18,12-24(32)33)25(34)29-20-10-11-30(15-20)14-19-6-3-2-4-7-19/h5-6,8-9,18,20H,2-4,7,10-17H2,1H3,(H,29,34)(H,32,33)/t18-,20-,26-/m0/s1.
What are the key properties of 2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid?
2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid has a molecular weight of 508.49 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 71293711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).