(2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid

C34H35Cl2FN2O4 — CID 135134480

IUPAC(2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESC[C@H]1CCN(C(=O)c2cc(C3CC3)c(OCC3(C)CN(C(c4ccccc4)c4cc(Cl)cc(Cl)c4)C3)cc2F)[C@@H]1C(=O)O
InChIInChI=1S/C34H35Cl2FN2O4/c1-20-10-11-39(30(20)33(41)42)32(40)27-15-26(21-8-9-21)29(16-28(27)37)43-19-34(2)17-38(18-34)31(22-6-4-3-5-7-22)23-12-24(35)14-25(36)13-23/h3-7,12-16,20-21,30-31H,8-11,17-19H2,1-2H3,(H,41,42)/t20-,30-,31?/m0/s1
InChIKeyZMUGHMYQGYIIHW-UGWDHLALSA-N
MW625.57 g/mol
LogP7.44
Rot. Bonds9

About (2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid

(2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 135134480) has the molecular formula C34H35Cl2FN2O4 and a molecular weight of 625.57 g/mol. Its IUPAC name is (2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID135134480
Molecular FormulaC34H35Cl2FN2O4
Molecular Weight625.57 g/mol
Exact Mass624.20
IUPAC Name(2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESC[C@H]1CCN(C(=O)c2cc(C3CC3)c(OCC3(C)CN(C(c4ccccc4)c4cc(Cl)cc(Cl)c4)C3)cc2F)[C@@H]1C(=O)O
InChIInChI=1S/C34H35Cl2FN2O4/c1-20-10-11-39(30(20)33(41)42)32(40)27-15-26(21-8-9-21)29(16-28(27)37)43-19-34(2)17-38(18-34)31(22-6-4-3-5-7-22)23-12-24(35)14-25(36)13-23/h3-7,12-16,20-21,30-31H,8-11,17-19H2,1-2H3,(H,41,42)/t20-,30-,31?/m0/s1
InChIKeyZMUGHMYQGYIIHW-UGWDHLALSA-N
XLogP7.44
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.57
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid (CID 135134480) is (2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid is C[C@H]1CCN(C(=O)c2cc(C3CC3)c(OCC3(C)CN(C(c4ccccc4)c4cc(Cl)cc(Cl)c4)C3)cc2F)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ZMUGHMYQGYIIHW-UGWDHLALSA-N. The full InChI is InChI=1S/C34H35Cl2FN2O4/c1-20-10-11-39(30(20)33(41)42)32(40)27-15-26(21-8-9-21)29(16-28(27)37)43-19-34(2)17-38(18-34)31(22-6-4-3-5-7-22)23-12-24(35)14-25(36)13-23/h3-7,12-16,20-21,30-31H,8-11,17-19H2,1-2H3,(H,41,42)/t20-,30-,31?/m0/s1.
What are the key properties of (2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid?
(2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 625.57 g/mol, XLogP of 7.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135134480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).