(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid

C30H38ClF2N3O3 — CID 134583839

IUPAC(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid
SMILESCc1ccc(C[C@@H](C(=O)O)N2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)c(F)c1
InChIInChI=1S/C30H38ClF2N3O3/c1-18-6-7-20(25(32)12-18)13-27(29(38)39)34-10-11-36(19(2)15-34)28(37)24-17-35(30(3,4)5)16-23(24)22-9-8-21(31)14-26(22)33/h6-9,12,14,19,23-24,27H,10-11,13,15-17H2,1-5H3,(H,38,39)/t19-,23-,24+,27-/m0/s1
InChIKeyNSIPBHNJNZCBMA-UAUZMGQXSA-N
MW562.10 g/mol
LogP4.97
Rot. Bonds6

About (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid

(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid (PubChem CID 134583839) has the molecular formula C30H38ClF2N3O3 and a molecular weight of 562.10 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid
PubChem CID134583839
Molecular FormulaC30H38ClF2N3O3
Molecular Weight562.10 g/mol
Exact Mass561.26
IUPAC Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid
SMILESCc1ccc(C[C@@H](C(=O)O)N2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)c(F)c1
InChIInChI=1S/C30H38ClF2N3O3/c1-18-6-7-20(25(32)12-18)13-27(29(38)39)34-10-11-36(19(2)15-34)28(37)24-17-35(30(3,4)5)16-23(24)22-9-8-21(31)14-26(22)33/h6-9,12,14,19,23-24,27H,10-11,13,15-17H2,1-5H3,(H,38,39)/t19-,23-,24+,27-/m0/s1
InChIKeyNSIPBHNJNZCBMA-UAUZMGQXSA-N
XLogP4.97
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.10
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)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-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid (CID 134583839) is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid is Cc1ccc(C[C@@H](C(=O)O)N2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)c(F)c1.
What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid?
The InChIKey is NSIPBHNJNZCBMA-UAUZMGQXSA-N. The full InChI is InChI=1S/C30H38ClF2N3O3/c1-18-6-7-20(25(32)12-18)13-27(29(38)39)34-10-11-36(19(2)15-34)28(37)24-17-35(30(3,4)5)16-23(24)22-9-8-21(31)14-26(22)33/h6-9,12,14,19,23-24,27H,10-11,13,15-17H2,1-5H3,(H,38,39)/t19-,23-,24+,27-/m0/s1.
What are the key properties of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid?
(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid has a molecular weight of 562.10 g/mol, XLogP of 4.97, 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-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylphenyl)propanoic acid is sourced from PubChem (CID 134583839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).