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

C35H45F2N3O3 — CID 138659909

IUPAC(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-(cyclopropylmethyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
SMILESCC(C)(C)N1C[C@@H](C(=O)N2CCN([C@@H](Cc3ccc4c(c3)CCC4)C(=O)O)C[C@@H]2CC2CC2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C35H45F2N3O3/c1-35(2,3)39-20-29(28-12-11-26(36)18-31(28)37)30(21-39)33(41)40-14-13-38(19-27(40)16-22-7-8-22)32(34(42)43)17-23-9-10-24-5-4-6-25(24)15-23/h9-12,15,18,22,27,29-30,32H,4-8,13-14,16-17,19-21H2,1-3H3,(H,42,43)/t27-,29-,30+,32-/m0/s1
InChIKeyFTCLAQMHDXNIJH-UMGNPTPLSA-N
MW593.76 g/mol
LogP5.28
Rot. Bonds8

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

(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-(cyclopropylmethyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid (PubChem CID 138659909) has the molecular formula C35H45F2N3O3 and a molecular weight of 593.76 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-(cyclopropylmethyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-(cyclopropylmethyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
PubChem CID138659909
Molecular FormulaC35H45F2N3O3
Molecular Weight593.76 g/mol
Exact Mass593.34
IUPAC Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-(cyclopropylmethyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
SMILESCC(C)(C)N1C[C@@H](C(=O)N2CCN([C@@H](Cc3ccc4c(c3)CCC4)C(=O)O)C[C@@H]2CC2CC2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C35H45F2N3O3/c1-35(2,3)39-20-29(28-12-11-26(36)18-31(28)37)30(21-39)33(41)40-14-13-38(19-27(40)16-22-7-8-22)32(34(42)43)17-23-9-10-24-5-4-6-25(24)15-23/h9-12,15,18,22,27,29-30,32H,4-8,13-14,16-17,19-21H2,1-3H3,(H,42,43)/t27-,29-,30+,32-/m0/s1
InChIKeyFTCLAQMHDXNIJH-UMGNPTPLSA-N
XLogP5.28
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 55.28
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-(cyclopropylmethyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid 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-(cyclopropylmethyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-(cyclopropylmethyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid (CID 138659909) is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-(cyclopropylmethyl)piperazin-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-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-(cyclopropylmethyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-(cyclopropylmethyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid is CC(C)(C)N1C[C@@H](C(=O)N2CCN([C@@H](Cc3ccc4c(c3)CCC4)C(=O)O)C[C@@H]2CC2CC2)[C@H](c2ccc(F)cc2F)C1.
What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-(cyclopropylmethyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
The InChIKey is FTCLAQMHDXNIJH-UMGNPTPLSA-N. The full InChI is InChI=1S/C35H45F2N3O3/c1-35(2,3)39-20-29(28-12-11-26(36)18-31(28)37)30(21-39)33(41)40-14-13-38(19-27(40)16-22-7-8-22)32(34(42)43)17-23-9-10-24-5-4-6-25(24)15-23/h9-12,15,18,22,27,29-30,32H,4-8,13-14,16-17,19-21H2,1-3H3,(H,42,43)/t27-,29-,30+,32-/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-(cyclopropylmethyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-(cyclopropylmethyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid has a molecular weight of 593.76 g/mol, XLogP of 5.28, 8 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-(cyclopropylmethyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid is sourced from PubChem (CID 138659909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).