(2S)-1-[(2S)-2-[(4-acetamido-2-fluorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

C24H33FN4O7 — CID 70805230

IUPAC(2S)-1-[(2S)-2-[(4-acetamido-2-fluorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)NC1C=CC(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H]2CC(=O)O[C@H]2O)C(C)(C)C)=C(F)C1
InChIInChI=1S/C24H33FN4O7/c1-12(30)26-13-7-8-14(15(25)10-13)20(32)28-19(24(2,3)4)22(34)29-9-5-6-17(29)21(33)27-16-11-18(31)36-23(16)35/h7-8,13,16-17,19,23,35H,5-6,9-11H2,1-4H3,(H,26,30)(H,27,33)(H,28,32)/t13?,16-,17-,19+,23+/m0/s1
InChIKeyWPBIOJJDALPICC-OJHOCQIISA-N
MW508.55 g/mol
LogP-0.05
Rot. Bonds6

About (2S)-1-[(2S)-2-[(4-acetamido-2-fluorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(4-acetamido-2-fluorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 70805230) has the molecular formula C24H33FN4O7 and a molecular weight of 508.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-acetamido-2-fluorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(4-acetamido-2-fluorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
PubChem CID70805230
Molecular FormulaC24H33FN4O7
Molecular Weight508.55 g/mol
Exact Mass508.23
IUPAC Name(2S)-1-[(2S)-2-[(4-acetamido-2-fluorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)NC1C=CC(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H]2CC(=O)O[C@H]2O)C(C)(C)C)=C(F)C1
InChIInChI=1S/C24H33FN4O7/c1-12(30)26-13-7-8-14(15(25)10-13)20(32)28-19(24(2,3)4)22(34)29-9-5-6-17(29)21(33)27-16-11-18(31)36-23(16)35/h7-8,13,16-17,19,23,35H,5-6,9-11H2,1-4H3,(H,26,30)(H,27,33)(H,28,32)/t13?,16-,17-,19+,23+/m0/s1
InChIKeyWPBIOJJDALPICC-OJHOCQIISA-N
XLogP-0.05
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2S)-2-[(4-acetamido-2-fluorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(4-acetamido-2-fluorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(4-acetamido-2-fluorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (CID 70805230) is (2S)-1-[(2S)-2-[(4-acetamido-2-fluorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(4-acetamido-2-fluorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(4-acetamido-2-fluorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is CC(=O)NC1C=CC(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H]2CC(=O)O[C@H]2O)C(C)(C)C)=C(F)C1.
What is the InChIKey of (2S)-1-[(2S)-2-[(4-acetamido-2-fluorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is WPBIOJJDALPICC-OJHOCQIISA-N. The full InChI is InChI=1S/C24H33FN4O7/c1-12(30)26-13-7-8-14(15(25)10-13)20(32)28-19(24(2,3)4)22(34)29-9-5-6-17(29)21(33)27-16-11-18(31)36-23(16)35/h7-8,13,16-17,19,23,35H,5-6,9-11H2,1-4H3,(H,26,30)(H,27,33)(H,28,32)/t13?,16-,17-,19+,23+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(4-acetamido-2-fluorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(4-acetamido-2-fluorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 508.55 g/mol, XLogP of -0.05, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(4-acetamido-2-fluorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70805230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).