(2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid

C31H43N3O7 — CID 57407922

IUPAC(2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
SMILESC=CCc1cccc2c1CN(C(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OCC(C)(C)CC=C)C(C)(C)C)C1)C2
InChIInChI=1S/C31H43N3O7/c1-8-11-20-12-10-13-21-16-33(18-23(20)21)29(39)41-22-15-24(27(36)37)34(17-22)26(35)25(30(3,4)5)32-28(38)40-19-31(6,7)14-9-2/h8-10,12-13,22,24-25H,1-2,11,14-19H2,3-7H3,(H,32,38)(H,36,37)/t22-,24+,25-/m1/s1
InChIKeyJVZOIBPRFRUCPQ-PZUNEJSGSA-N
MW569.70 g/mol
LogP4.66
Rot. Bonds10

About (2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid (PubChem CID 57407922) has the molecular formula C31H43N3O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
PubChem CID57407922
Molecular FormulaC31H43N3O7
Molecular Weight569.70 g/mol
Exact Mass569.31
IUPAC Name(2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
SMILESC=CCc1cccc2c1CN(C(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OCC(C)(C)CC=C)C(C)(C)C)C1)C2
InChIInChI=1S/C31H43N3O7/c1-8-11-20-12-10-13-21-16-33(18-23(20)21)29(39)41-22-15-24(27(36)37)34(17-22)26(35)25(30(3,4)5)32-28(38)40-19-31(6,7)14-9-2/h8-10,12-13,22,24-25H,1-2,11,14-19H2,3-7H3,(H,32,38)(H,36,37)/t22-,24+,25-/m1/s1
InChIKeyJVZOIBPRFRUCPQ-PZUNEJSGSA-N
XLogP4.66
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid (CID 57407922) is (2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid is C=CCc1cccc2c1CN(C(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OCC(C)(C)CC=C)C(C)(C)C)C1)C2.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid?
The InChIKey is JVZOIBPRFRUCPQ-PZUNEJSGSA-N. The full InChI is InChI=1S/C31H43N3O7/c1-8-11-20-12-10-13-21-16-33(18-23(20)21)29(39)41-22-15-24(27(36)37)34(17-22)26(35)25(30(3,4)5)32-28(38)40-19-31(6,7)14-9-2/h8-10,12-13,22,24-25H,1-2,11,14-19H2,3-7H3,(H,32,38)(H,36,37)/t22-,24+,25-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid has a molecular weight of 569.70 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57407922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).