4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid

C20H34N2O7 — CID 123370794

IUPAC4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid
SMILESC=CCOC(C)CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C20H34N2O7/c1-7-8-28-13(3)9-12(2)16(21-19(27)29-20(4,5)6)17(24)22-11-14(23)10-15(22)18(25)26/h7,12-16,23H,1,8-11H2,2-6H3,(H,21,27)(H,25,26)
InChIKeySWRRXSVDDAOVKW-UHFFFAOYSA-N
MW414.50 g/mol
LogP1.54
Rot. Bonds9

About 4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid

4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 123370794) has the molecular formula C20H34N2O7 and a molecular weight of 414.50 g/mol. Its IUPAC name is 4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID123370794
Molecular FormulaC20H34N2O7
Molecular Weight414.50 g/mol
Exact Mass414.24
IUPAC Name4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid
SMILESC=CCOC(C)CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C20H34N2O7/c1-7-8-28-13(3)9-12(2)16(21-19(27)29-20(4,5)6)17(24)22-11-14(23)10-15(22)18(25)26/h7,12-16,23H,1,8-11H2,2-6H3,(H,21,27)(H,25,26)
InChIKeySWRRXSVDDAOVKW-UHFFFAOYSA-N
XLogP1.54
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 23435303
CID 23435303
methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 123895940
tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate
CID 123235663
methyl 1-[(2S,3R)-3,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 89287752
methyl (4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 69048853
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
(2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714057
(2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714914
methyl (2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 158218697
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10839970

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid (CID 123370794) is 4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid is C=CCOC(C)CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC(O)CC1C(=O)O.
What is the InChIKey of 4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SWRRXSVDDAOVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O7/c1-7-8-28-13(3)9-12(2)16(21-19(27)29-20(4,5)6)17(24)22-11-14(23)10-15(22)18(25)26/h7,12-16,23H,1,8-11H2,2-6H3,(H,21,27)(H,25,26).
What are the key properties of 4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid?
4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 414.50 g/mol, XLogP of 1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123370794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).