(2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid

C28H40FN3O6 — CID 70299026

IUPAC(2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)NC(=O)CC(C(=O)N1CC(OC(=O)N2CC3=C(F)C=CCC3C2)C[C@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C28H40FN3O6/c1-28(2,3)30-24(33)13-20(17-8-5-4-6-9-17)25(34)32-15-19(12-23(32)26(35)36)38-27(37)31-14-18-10-7-11-22(29)21(18)16-31/h7,11,17-20,23H,4-6,8-10,12-16H2,1-3H3,(H,30,33)(H,35,36)/t18?,19?,20?,23-/m0/s1
InChIKeyJNTQCMYSWAICJW-ZNHUPSQZSA-N
MW533.64 g/mol
LogP3.79
Rot. Bonds6

About (2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid

(2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid (PubChem CID 70299026) has the molecular formula C28H40FN3O6 and a molecular weight of 533.64 g/mol. Its IUPAC name is (2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
PubChem CID70299026
Molecular FormulaC28H40FN3O6
Molecular Weight533.64 g/mol
Exact Mass533.29
IUPAC Name(2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)NC(=O)CC(C(=O)N1CC(OC(=O)N2CC3=C(F)C=CCC3C2)C[C@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C28H40FN3O6/c1-28(2,3)30-24(33)13-20(17-8-5-4-6-9-17)25(34)32-15-19(12-23(32)26(35)36)38-27(37)31-14-18-10-7-11-22(29)21(18)16-31/h7,11,17-20,23H,4-6,8-10,12-16H2,1-3H3,(H,30,33)(H,35,36)/t18?,19?,20?,23-/m0/s1
InChIKeyJNTQCMYSWAICJW-ZNHUPSQZSA-N
XLogP3.79
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid (CID 70299026) is (2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid is CC(C)(C)NC(=O)CC(C(=O)N1CC(OC(=O)N2CC3=C(F)C=CCC3C2)C[C@H]1C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid?
The InChIKey is JNTQCMYSWAICJW-ZNHUPSQZSA-N. The full InChI is InChI=1S/C28H40FN3O6/c1-28(2,3)30-24(33)13-20(17-8-5-4-6-9-17)25(34)32-15-19(12-23(32)26(35)36)38-27(37)31-14-18-10-7-11-22(29)21(18)16-31/h7,11,17-20,23H,4-6,8-10,12-16H2,1-3H3,(H,30,33)(H,35,36)/t18?,19?,20?,23-/m0/s1.
What are the key properties of (2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid?
(2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid has a molecular weight of 533.64 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70299026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).