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

C32H43Cl2F2N3O3 — CID 134583913

IUPAC(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;dihydrochloride
SMILESC[C@H]1CN([C@@H](Cc2ccc3c(c2)CCC3)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.Cl.Cl
InChIInChI=1S/C32H41F2N3O3.2ClH/c1-20-17-35(29(31(39)40)15-21-8-9-22-6-5-7-23(22)14-21)12-13-37(20)30(38)27-19-36(32(2,3)4)18-26(27)25-11-10-24(33)16-28(25)34;;/h8-11,14,16,20,26-27,29H,5-7,12-13,15,17-19H2,1-4H3,(H,39,40);2*1H/t20-,26-,27+,29-;;/m0../s1
InChIKeyYNCJEZNEZAQCJL-YXCRONNRSA-N
MW626.62 g/mol
LogP5.34
Rot. Bonds6

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

(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;dihydrochloride (PubChem CID 134583913) has the molecular formula C32H43Cl2F2N3O3 and a molecular weight of 626.62 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;dihydrochloride
PubChem CID134583913
Molecular FormulaC32H43Cl2F2N3O3
Molecular Weight626.62 g/mol
Exact Mass625.26
IUPAC Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;dihydrochloride
SMILESC[C@H]1CN([C@@H](Cc2ccc3c(c2)CCC3)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.Cl.Cl
InChIInChI=1S/C32H41F2N3O3.2ClH/c1-20-17-35(29(31(39)40)15-21-8-9-22-6-5-7-23(22)14-21)12-13-37(20)30(38)27-19-36(32(2,3)4)18-26(27)25-11-10-24(33)16-28(25)34;;/h8-11,14,16,20,26-27,29H,5-7,12-13,15,17-19H2,1-4H3,(H,39,40);2*1H/t20-,26-,27+,29-;;/m0../s1
InChIKeyYNCJEZNEZAQCJL-YXCRONNRSA-N
XLogP5.34
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;dihydrochloride?
The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;dihydrochloride (CID 134583913) is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;dihydrochloride?
The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;dihydrochloride is C[C@H]1CN([C@@H](Cc2ccc3c(c2)CCC3)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.Cl.Cl.
What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;dihydrochloride?
The InChIKey is YNCJEZNEZAQCJL-YXCRONNRSA-N. The full InChI is InChI=1S/C32H41F2N3O3.2ClH/c1-20-17-35(29(31(39)40)15-21-8-9-22-6-5-7-23(22)14-21)12-13-37(20)30(38)27-19-36(32(2,3)4)18-26(27)25-11-10-24(33)16-28(25)34;;/h8-11,14,16,20,26-27,29H,5-7,12-13,15,17-19H2,1-4H3,(H,39,40);2*1H/t20-,26-,27+,29-;;/m0../s1.
What are the key properties of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;dihydrochloride?
(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;dihydrochloride has a molecular weight of 626.62 g/mol, XLogP of 5.34, 6 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-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;dihydrochloride is sourced from PubChem (CID 134583913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).