(2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid

C35H49FN2O6 — CID 54036244

IUPAC(2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
SMILESCCCC(C)C[C@H]1C(C(=O)O)[C@@H](c2cc(OC)c3c(c2)OCO3)CN1CC(=O)N(c1ccc(F)c(C)c1)C(CCC)CCC
InChIInChI=1S/C35H49FN2O6/c1-7-10-22(4)15-29-33(35(40)41)27(24-17-30(42-6)34-31(18-24)43-21-44-34)19-37(29)20-32(39)38(25(11-8-2)12-9-3)26-13-14-28(36)23(5)16-26/h13-14,16-18,22,25,27,29,33H,7-12,15,19-21H2,1-6H3,(H,40,41)/t22?,27-,29+,33?/m1/s1
InChIKeyLJDQQVJBLURPAA-DWFCQLQFSA-N
MW612.78 g/mol
LogP7.17
Rot. Bonds15

About (2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid

(2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid (PubChem CID 54036244) has the molecular formula C35H49FN2O6 and a molecular weight of 612.78 g/mol. Its IUPAC name is (2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
PubChem CID54036244
Molecular FormulaC35H49FN2O6
Molecular Weight612.78 g/mol
Exact Mass612.36
IUPAC Name(2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
SMILESCCCC(C)C[C@H]1C(C(=O)O)[C@@H](c2cc(OC)c3c(c2)OCO3)CN1CC(=O)N(c1ccc(F)c(C)c1)C(CCC)CCC
InChIInChI=1S/C35H49FN2O6/c1-7-10-22(4)15-29-33(35(40)41)27(24-17-30(42-6)34-31(18-24)43-21-44-34)19-37(29)20-32(39)38(25(11-8-2)12-9-3)26-13-14-28(36)23(5)16-26/h13-14,16-18,22,25,27,29,33H,7-12,15,19-21H2,1-6H3,(H,40,41)/t22?,27-,29+,33?/m1/s1
InChIKeyLJDQQVJBLURPAA-DWFCQLQFSA-N
XLogP7.17
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 20830930
(2S,4S)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 54128260
(2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid
CID 58848148
(2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid
CID 58848158
(2R,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid
CID 58848274
(2R,3S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 18735389
(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 54501539
(2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
CID 54163716
4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 20870454
1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
CID 20830782
(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
CID 58848356
4-(1,3-benzodioxol-5-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 22322621

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid (CID 54036244) is (2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid is CCCC(C)C[C@H]1C(C(=O)O)[C@@H](c2cc(OC)c3c(c2)OCO3)CN1CC(=O)N(c1ccc(F)c(C)c1)C(CCC)CCC.
What is the InChIKey of (2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LJDQQVJBLURPAA-DWFCQLQFSA-N. The full InChI is InChI=1S/C35H49FN2O6/c1-7-10-22(4)15-29-33(35(40)41)27(24-17-30(42-6)34-31(18-24)43-21-44-34)19-37(29)20-32(39)38(25(11-8-2)12-9-3)26-13-14-28(36)23(5)16-26/h13-14,16-18,22,25,27,29,33H,7-12,15,19-21H2,1-6H3,(H,40,41)/t22?,27-,29+,33?/m1/s1.
What are the key properties of (2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid?
(2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid has a molecular weight of 612.78 g/mol, XLogP of 7.17, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54036244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).