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

C32H41F2N3O4 — CID 138659788

IUPAC(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)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(C)(C)CO)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C32H41F2N3O4/c1-20-16-35(29(31(40)41)14-21-7-8-22-5-4-6-23(22)13-21)11-12-37(20)30(39)27-18-36(32(2,3)19-38)17-26(27)25-10-9-24(33)15-28(25)34/h7-10,13,15,20,26-27,29,38H,4-6,11-12,14,16-19H2,1-3H3,(H,40,41)/t20-,26-,27+,29-/m0/s1
InChIKeyWBRPIBGJRPOVKT-JXWHJRSQSA-N
MW569.69 g/mol
LogP3.47
Rot. Bonds8

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

(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid (PubChem CID 138659788) has the molecular formula C32H41F2N3O4 and a molecular weight of 569.69 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)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)-4-(2,4-difluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
PubChem CID138659788
Molecular FormulaC32H41F2N3O4
Molecular Weight569.69 g/mol
Exact Mass569.31
IUPAC Name(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)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(C)(C)CO)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C32H41F2N3O4/c1-20-16-35(29(31(40)41)14-21-7-8-22-5-4-6-23(22)13-21)11-12-37(20)30(39)27-18-36(32(2,3)19-38)17-26(27)25-10-9-24(33)15-28(25)34/h7-10,13,15,20,26-27,29,38H,4-6,11-12,14,16-19H2,1-3H3,(H,40,41)/t20-,26-,27+,29-/m0/s1
InChIKeyWBRPIBGJRPOVKT-JXWHJRSQSA-N
XLogP3.47
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.69
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)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)-4-(2,4-difluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid (CID 138659788) is (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)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)-4-(2,4-difluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)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)-4-(2,4-difluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)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(C)(C)CO)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
The InChIKey is WBRPIBGJRPOVKT-JXWHJRSQSA-N. The full InChI is InChI=1S/C32H41F2N3O4/c1-20-16-35(29(31(40)41)14-21-7-8-22-5-4-6-23(22)13-21)11-12-37(20)30(39)27-18-36(32(2,3)19-38)17-26(27)25-10-9-24(33)15-28(25)34/h7-10,13,15,20,26-27,29,38H,4-6,11-12,14,16-19H2,1-3H3,(H,40,41)/t20-,26-,27+,29-/m0/s1.
What are the key properties of (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid has a molecular weight of 569.69 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid is sourced from PubChem (CID 138659788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).