(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyclopropyl-2-fluorophenyl)propanoic acid

C33H40ClF2N3O4 — CID 138660006

IUPAC(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyclopropyl-2-fluorophenyl)propanoic acid
SMILESC[C@H]1CN([C@@H](Cc2ccc(C3CC3)cc2F)C(=O)O)CCN1C(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccc(Cl)cc1F
InChIInChI=1S/C33H40ClF2N3O4/c1-20-17-37(31(33(41)42)15-23-5-4-22(14-29(23)35)21-2-3-21)10-11-39(20)32(40)28-19-38(25-8-12-43-13-9-25)18-27(28)26-7-6-24(34)16-30(26)36/h4-7,14,16,20-21,25,27-28,31H,2-3,8-13,15,17-19H2,1H3,(H,41,42)/t20-,27-,28+,31-/m0/s1
InChIKeyKNNYTMIFFZWBJB-TXKZLGTNSA-N
MW616.15 g/mol
LogP4.92
Rot. Bonds8

About (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyclopropyl-2-fluorophenyl)propanoic acid

(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyclopropyl-2-fluorophenyl)propanoic acid (PubChem CID 138660006) has the molecular formula C33H40ClF2N3O4 and a molecular weight of 616.15 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyclopropyl-2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyclopropyl-2-fluorophenyl)propanoic acid
PubChem CID138660006
Molecular FormulaC33H40ClF2N3O4
Molecular Weight616.15 g/mol
Exact Mass615.27
IUPAC Name(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyclopropyl-2-fluorophenyl)propanoic acid
SMILESC[C@H]1CN([C@@H](Cc2ccc(C3CC3)cc2F)C(=O)O)CCN1C(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccc(Cl)cc1F
InChIInChI=1S/C33H40ClF2N3O4/c1-20-17-37(31(33(41)42)15-23-5-4-22(14-29(23)35)21-2-3-21)10-11-39(20)32(40)28-19-38(25-8-12-43-13-9-25)18-27(28)26-7-6-24(34)16-30(26)36/h4-7,14,16,20-21,25,27-28,31H,2-3,8-13,15,17-19H2,1H3,(H,41,42)/t20-,27-,28+,31-/m0/s1
InChIKeyKNNYTMIFFZWBJB-TXKZLGTNSA-N
XLogP4.92
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.15
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyclopropyl-2-fluorophenyl)propanoic acid with MolForge

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Related Compounds

US10301286, Example 76
CID 138659797
US10301286, Example 88
CID 134583805
US10301286, Example 11
CID 134583809
US10301286, Example 87
CID 134583828
US10301286, Example 4
CID 134583839
US10301286, Example 89
CID 134583844
US10301286, Example 84
CID 138659779
US10301286, Example 57
CID 138659794
US10301286, Example 15
CID 138659901
US10301286, Example 78
CID 138659924
US10301286, Example 68
CID 138660369
US10301286, Example 74
CID 138660372

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyclopropyl-2-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyclopropyl-2-fluorophenyl)propanoic acid (CID 138660006) is (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyclopropyl-2-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyclopropyl-2-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyclopropyl-2-fluorophenyl)propanoic acid is C[C@H]1CN([C@@H](Cc2ccc(C3CC3)cc2F)C(=O)O)CCN1C(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccc(Cl)cc1F.
What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyclopropyl-2-fluorophenyl)propanoic acid?
The InChIKey is KNNYTMIFFZWBJB-TXKZLGTNSA-N. The full InChI is InChI=1S/C33H40ClF2N3O4/c1-20-17-37(31(33(41)42)15-23-5-4-22(14-29(23)35)21-2-3-21)10-11-39(20)32(40)28-19-38(25-8-12-43-13-9-25)18-27(28)26-7-6-24(34)16-30(26)36/h4-7,14,16,20-21,25,27-28,31H,2-3,8-13,15,17-19H2,1H3,(H,41,42)/t20-,27-,28+,31-/m0/s1.
What are the key properties of (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyclopropyl-2-fluorophenyl)propanoic acid?
(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyclopropyl-2-fluorophenyl)propanoic acid has a molecular weight of 616.15 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-cyclopropyl-2-fluorophenyl)propanoic acid is sourced from PubChem (CID 138660006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).