(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid

C32H37F2N3O4 — CID 134583897

IUPAC(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
SMILESC[C@H]1CN([C@@H](Cc2ccc3c(c2)CCC3)C(=O)O)CCN1C(=O)[C@@H]1CN(C(=O)C2CC2)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C32H37F2N3O4/c1-19-16-35(29(32(40)41)14-20-5-6-21-3-2-4-23(21)13-20)11-12-37(19)31(39)27-18-36(30(38)22-7-8-22)17-26(27)25-10-9-24(33)15-28(25)34/h5-6,9-10,13,15,19,22,26-27,29H,2-4,7-8,11-12,14,16-18H2,1H3,(H,40,41)/t19-,26-,27+,29-/m0/s1
InChIKeyOINWXIOPABHJIG-IZETZWORSA-N
MW565.66 g/mol
LogP3.63
Rot. Bonds7

About (2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid

(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid (PubChem CID 134583897) has the molecular formula C32H37F2N3O4 and a molecular weight of 565.66 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
PubChem CID134583897
Molecular FormulaC32H37F2N3O4
Molecular Weight565.66 g/mol
Exact Mass565.28
IUPAC Name(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
SMILESC[C@H]1CN([C@@H](Cc2ccc3c(c2)CCC3)C(=O)O)CCN1C(=O)[C@@H]1CN(C(=O)C2CC2)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C32H37F2N3O4/c1-19-16-35(29(32(40)41)14-20-5-6-21-3-2-4-23(21)13-20)11-12-37(19)31(39)27-18-36(30(38)22-7-8-22)17-26(27)25-10-9-24(33)15-28(25)34/h5-6,9-10,13,15,19,22,26-27,29H,2-4,7-8,11-12,14,16-18H2,1H3,(H,40,41)/t19-,26-,27+,29-/m0/s1
InChIKeyOINWXIOPABHJIG-IZETZWORSA-N
XLogP3.63
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.66
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid with MolForge

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Related Compounds

CID 134583833
CID 134583833
CID 134583844
CID 134583844
CID 134583891
CID 134583891
CID 134583899
CID 134583899
CID 138659779
CID 138659779
CID 138659788
CID 138659788
CID 138659793
CID 138659793
CID 138659909
CID 138659909
CID 138659994
CID 138659994
CID 138660366
CID 138660366
CID 138660369
CID 138660369
CID 138660372
CID 138660372

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid (CID 134583897) is (2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid is C[C@H]1CN([C@@H](Cc2ccc3c(c2)CCC3)C(=O)O)CCN1C(=O)[C@@H]1CN(C(=O)C2CC2)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
The InChIKey is OINWXIOPABHJIG-IZETZWORSA-N. The full InChI is InChI=1S/C32H37F2N3O4/c1-19-16-35(29(32(40)41)14-20-5-6-21-3-2-4-23(21)13-20)11-12-37(19)31(39)27-18-36(30(38)22-7-8-22)17-26(27)25-10-9-24(33)15-28(25)34/h5-6,9-10,13,15,19,22,26-27,29H,2-4,7-8,11-12,14,16-18H2,1H3,(H,40,41)/t19-,26-,27+,29-/m0/s1.
What are the key properties of (2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid has a molecular weight of 565.66 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid is sourced from PubChem (CID 134583897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).